N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H19F8N3O3S — CID 22187587

IUPACN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C31H19F8N3O3S/c32-20-9-5-4-8-17(20)14-21(41-29(44)16-6-2-1-3-7-16)30(45)40-18-10-12-19(13-11-18)46-15-22(43)42-28-26(35)24(33)23(31(37,38)39)25(34)27(28)36/h1-14H,15H2,(H,40,45)(H,41,44)(H,42,43)/b21-14-
InChIKeyYOHLZEMDGGYKJN-STZFKDTASA-N
MW665.56 g/mol
LogP7.54
Rot. Bonds9

About N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22187587) has the molecular formula C31H19F8N3O3S and a molecular weight of 665.56 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID22187587
Molecular FormulaC31H19F8N3O3S
Molecular Weight665.56 g/mol
Exact Mass665.10
IUPAC NameN-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C31H19F8N3O3S/c32-20-9-5-4-8-17(20)14-21(41-29(44)16-6-2-1-3-7-16)30(45)40-18-10-12-19(13-11-18)46-15-22(43)42-28-26(35)24(33)23(31(37,38)39)25(34)27(28)36/h1-14H,15H2,(H,40,45)(H,41,44)(H,42,43)/b21-14-
InChIKeyYOHLZEMDGGYKJN-STZFKDTASA-N
XLogP7.54
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.56
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188427
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386359
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187552
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306882
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
N-[(E)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19315234
N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312930
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310332
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714503
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385518

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22187587) is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is YOHLZEMDGGYKJN-STZFKDTASA-N. The full InChI is InChI=1S/C31H19F8N3O3S/c32-20-9-5-4-8-17(20)14-21(41-29(44)16-6-2-1-3-7-16)30(45)40-18-10-12-19(13-11-18)46-15-22(43)42-28-26(35)24(33)23(31(37,38)39)25(34)27(28)36/h1-14H,15H2,(H,40,45)(H,41,44)(H,42,43)/b21-14-.
What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 665.56 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).