N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C25H18ClF4N5O2S — CID 44910720

IUPACN-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H18ClF4N5O2S/c26-15-6-5-7-16(12-15)35-21(13-31-23(37)17-8-1-3-10-19(17)27)33-34-24(35)38-14-22(36)32-20-11-4-2-9-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36)
InChIKeyQWLCGEYRSWETIE-UHFFFAOYSA-N
MW563.96 g/mol
LogP5.74
Rot. Bonds8

About N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 44910720) has the molecular formula C25H18ClF4N5O2S and a molecular weight of 563.96 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID44910720
Molecular FormulaC25H18ClF4N5O2S
Molecular Weight563.96 g/mol
Exact Mass563.08
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H18ClF4N5O2S/c26-15-6-5-7-16(12-15)35-21(13-31-23(37)17-8-1-3-10-19(17)27)33-34-24(35)38-14-22(36)32-20-11-4-2-9-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36)
InChIKeyQWLCGEYRSWETIE-UHFFFAOYSA-N
XLogP5.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910748
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960
N-[[4-(3-chlorophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 16813848
2,5-dichloro-N-[[4-(3,4-dichlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910986
N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 44911791
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911084
N-[[4-(4-bromophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911557
2-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910759
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 44910720) is N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is QWLCGEYRSWETIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N5O2S/c26-15-6-5-7-16(12-15)35-21(13-31-23(37)17-8-1-3-10-19(17)27)33-34-24(35)38-14-22(36)32-20-11-4-2-9-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36).
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 563.96 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 44910720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).