XCT 790 5mg

CAT: 0628-A13299-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0628-A13299-5Size:5 mg

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CAS Number

725247-18-7

Chemical Information

Xct790

XCT 790 is a member of cinnamamides.

CAS Number	725247-18-7
PubChem CID	6918788
IUPAC Name	(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Molecular Formula	C23H13F9N4O3S
Molecular Weight	596.4
XLogP	6.6
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Heavy Atom Count	40
Formal Charge	0
Complexity	966

SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+

InChIKey

HQFNFOOGGLSBBT-AWNIVKPZSA-N

Chemical Structure

2D Structure

CAS: 725247-18-7

CID: 6918788

Formula: C23H13F9N4O3S

MW: 596.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	596.4
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	7
Exact Mass	596.05646492
Monoisotopic Mass	596.05646492
Topological Polar Surface Area	125 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	966
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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