N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

C26H18ClF6N5O2S — CID 44911084

IUPACN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H18ClF6N5O2S/c27-19-11-10-15(25(28,29)30)12-20(19)35-22(39)14-41-24-37-36-21(38(24)16-6-2-1-3-7-16)13-34-23(40)17-8-4-5-9-18(17)26(31,32)33/h1-12H,13-14H2,(H,34,40)(H,35,39)
InChIKeyVDHDQHRYKCAFER-UHFFFAOYSA-N
MW613.97 g/mol
LogP6.62
Rot. Bonds8

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44911084) has the molecular formula C26H18ClF6N5O2S and a molecular weight of 613.97 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID44911084
Molecular FormulaC26H18ClF6N5O2S
Molecular Weight613.97 g/mol
Exact Mass613.08
IUPAC NameN-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H18ClF6N5O2S/c27-19-11-10-15(25(28,29)30)12-20(19)35-22(39)14-41-24-37-36-21(38(24)16-6-2-1-3-7-16)13-34-23(40)17-8-4-5-9-18(17)26(31,32)33/h1-12H,13-14H2,(H,34,40)(H,35,39)
InChIKeyVDHDQHRYKCAFER-UHFFFAOYSA-N
XLogP6.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.97
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912271
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912007
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912274
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
2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910990
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-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126070019
N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 44912357
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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3581742
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is VDHDQHRYKCAFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N5O2S/c27-19-11-10-15(25(28,29)30)12-20(19)35-22(39)14-41-24-37-36-21(38(24)16-6-2-1-3-7-16)13-34-23(40)17-8-4-5-9-18(17)26(31,32)33/h1-12H,13-14H2,(H,34,40)(H,35,39).
What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 613.97 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44911084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).