L-161,982

CAT: 0607-B7088-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0607-B7088-10Size:10 mg

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Description

EP4 receptor antagonist

CAS Number

147776-06-5

Product Name Alternative

N-((4'-((3-butyl-5-oxo-1-(2-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-4(5H)-yl)methyl)-[1,1'-biphenyl]-2-yl)sulfonyl)-3-methylthiophene-2-carboxamide

Field of Research

GPCR G protein Prostanoid Receptors

Purity

≥95.00%

Form

A crystalline solid

Solubility

≥57.9 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O

Smiles

FC(F)(C1=CC=CC=C1N2N=C(CCCC)N(C2=O)CC(C=C3)=CC=C3C4=CC=CC=C4S(=O)(NC(C5=C(C)C=CS5)=O)=O)F

Molecular Formula

C32H29F3N4O4S2

Molecular Weight

654.72

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

L-161,982

N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methyl-2-thiophenecarboxamide is a member of biphenyls.

CAS Number	147776-06-5
PubChem CID	9961192
IUPAC Name	N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide
Molecular Formula	C32H29F3N4O4S2
Molecular Weight	654.7
XLogP	7.3
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Heavy Atom Count	45
Formal Charge	0
Complexity	1190

SMILES

CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=C(C=CS4)C)C5=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C32H29F3N4O4S2/c1-3-4-13-28-36-39(26-11-7-6-10-25(26)32(33,34)35)31(41)38(28)20-22-14-16-23(17-15-22)24-9-5-8-12-27(24)45(42,43)37-30(40)29-21(2)18-19-44-29/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,37,40)

InChIKey

MMDNKTXNUZFVKD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 147776-06-5

CID: 9961192

Formula: C32H29F3N4O4S2

MW: 654.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	654.7
XLogP3	7.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	654.15823225
Monoisotopic Mass	654.15823225
Topological Polar Surface Area	136 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1190
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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