N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C27H23ClF4N4OS — CID 4220697

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCC(C)Cn1c(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C27H23ClF4N4OS/c1-16(2)15-36-24(19-10-6-7-11-21(19)29)34-35-26(36)38-23(17-8-4-3-5-9-17)25(37)33-22-14-18(27(30,31)32)12-13-20(22)28/h3-14,16,23H,15H2,1-2H3,(H,33,37)
InChIKeyXUQAVTYWRIFUEI-UHFFFAOYSA-N
MW563.02 g/mol
LogP7.88
Rot. Bonds8

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 4220697) has the molecular formula C27H23ClF4N4OS and a molecular weight of 563.02 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID4220697
Molecular FormulaC27H23ClF4N4OS
Molecular Weight563.02 g/mol
Exact Mass562.12
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCC(C)Cn1c(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)nnc1-c1ccccc1F
InChIInChI=1S/C27H23ClF4N4OS/c1-16(2)15-36-24(19-10-6-7-11-21(19)29)34-35-26(36)38-23(17-8-4-3-5-9-17)25(37)33-22-14-18(27(30,31)32)12-13-20(22)28/h3-14,16,23H,15H2,1-2H3,(H,33,37)
InChIKeyXUQAVTYWRIFUEI-UHFFFAOYSA-N
XLogP7.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2380450
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 41095349
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 2423698
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 78788886
N-(2,5-dichlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112784513
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3973893
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 41082155
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
CID 6415315
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 94380192
N-benzyl-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2578085
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 4220697) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is CC(C)Cn1c(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)nnc1-c1ccccc1F.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is XUQAVTYWRIFUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4OS/c1-16(2)15-36-24(19-10-6-7-11-21(19)29)34-35-26(36)38-23(17-8-4-3-5-9-17)25(37)33-22-14-18(27(30,31)32)12-13-20(22)28/h3-14,16,23H,15H2,1-2H3,(H,33,37).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 563.02 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 4220697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).