(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

C22H16ClF3N4O2S — CID 41102941

IUPAC(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2)c1
InChIInChI=1S/C22H16ClF3N4O2S/c1-32-16-9-5-8-15(11-16)27-20(31)18(13-6-3-2-4-7-13)33-21-29-28-19-17(23)10-14(12-30(19)21)22(24,25)26/h2-12,18H,1H3,(H,27,31)/t18-/m0/s1
InChIKeyUVERGNLHQOBSMM-SFHVURJKSA-N
MW492.91 g/mol
LogP5.88
Rot. Bonds6

About (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 41102941) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID41102941
Molecular FormulaC22H16ClF3N4O2S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@@H](Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2)c1
InChIInChI=1S/C22H16ClF3N4O2S/c1-32-16-9-5-8-15(11-16)27-20(31)18(13-6-3-2-4-7-13)33-21-29-28-19-17(23)10-14(12-30(19)21)22(24,25)26/h2-12,18H,1H3,(H,27,31)/t18-/m0/s1
InChIKeyUVERGNLHQOBSMM-SFHVURJKSA-N
XLogP5.88
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-phenyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 55516050
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27721231
N-(3-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 15945250
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 9272755
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2548330
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40811042
N-(3-methoxyphenyl)-2-phenyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 55520817
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7870670
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 16516619
N-(3-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 16508637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 41102941) is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)[C@@H](Sc2nnc3c(Cl)cc(C(F)(F)F)cn23)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is UVERGNLHQOBSMM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c1-32-16-9-5-8-15(11-16)27-20(31)18(13-6-3-2-4-7-13)33-21-29-28-19-17(23)10-14(12-30(19)21)22(24,25)26/h2-12,18H,1H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 492.91 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 41102941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).