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

C25H18F5N5O2S — CID 44910748

IUPAC2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H18F5N5O2S/c26-15-9-11-16(12-10-15)35-21(13-31-23(37)17-5-1-3-7-19(17)27)33-34-24(35)38-14-22(36)32-20-8-4-2-6-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36)
InChIKeyFANBUYDSFHVCSF-UHFFFAOYSA-N
MW547.51 g/mol
LogP5.23
Rot. Bonds8

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

2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44910748) has the molecular formula C25H18F5N5O2S and a molecular weight of 547.51 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44910748
Molecular FormulaC25H18F5N5O2S
Molecular Weight547.51 g/mol
Exact Mass547.11
IUPAC Name2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H18F5N5O2S/c26-15-9-11-16(12-10-15)35-21(13-31-23(37)17-5-1-3-7-19(17)27)33-34-24(35)38-14-22(36)32-20-8-4-2-6-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36)
InChIKeyFANBUYDSFHVCSF-UHFFFAOYSA-N
XLogP5.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-chlorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910720
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
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40827036
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130
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-[[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-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 44912041
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911124
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
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 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) is 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccc(F)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is FANBUYDSFHVCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5O2S/c26-15-9-11-16(12-10-15)35-21(13-31-23(37)17-5-1-3-7-19(17)27)33-34-24(35)38-14-22(36)32-20-8-4-2-6-18(20)25(28,29)30/h1-12H,13-14H2,(H,31,37)(H,32,36).
What are the key properties of 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 547.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44910748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).