DCG066

CAT: 0127-BUP13829-06Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13829-06Size:200 mg

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CAS Number

494786-13-9

Synonyms

DCG 066

Purity

=98%

Smiles

O=C(NC1=CC=C(C=C1)CN2CCC(CC2)C(O)(C3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)C(F)(F)F)N(C)C

Chemical Information

N'-[4-[[4-[Hydroxybis[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]methyl]phenyl]-N,N-dimethyl-urea

CAS Number	494786-13-9
PubChem CID	11837558
IUPAC Name	3-[4-[[4-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenyl]-1,1-dimethylurea
Molecular Formula	C30H31F6N3O2
Molecular Weight	579.6
XLogP	5.8
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	41
Formal Charge	0
Complexity	800

SMILES

CN(C)C(=O)NC1=CC=C(C=C1)CN2CCC(CC2)C(C3=CC=C(C=C3)C(F)(F)F)(C4=CC=C(C=C4)C(F)(F)F)O

InChI

InChI=1S/C30H31F6N3O2/c1-38(2)27(40)37-26-13-3-20(4-14-26)19-39-17-15-23(16-18-39)28(41,21-5-9-24(10-6-21)29(31,32)33)22-7-11-25(12-8-22)30(34,35)36/h3-14,23,41H,15-19H2,1-2H3,(H,37,40)

InChIKey

PMPKMTDYPOAEEH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 494786-13-9

CID: 11837558

Formula: C30H31F6N3O2

MW: 579.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	579.6
XLogP3	5.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	579.23204621
Monoisotopic Mass	579.23204621
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	800
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

Alternative Products

Catalog	Name
T27132-01	DCG066

DCG066

Chemical Information

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