N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C27H20Cl2F3N3O3S2 — CID 99845320

IUPACN-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C27H20Cl2F3N3O3S2/c1-14-17(28)8-4-9-19(14)34-21(36)13-40-25-16(12-33)22(15-6-2-3-7-18(15)29)23(24(37)20-10-5-11-39-20)26(38,35-25)27(30,31)32/h2-11,22-23,35,38H,13H2,1H3,(H,34,36)/t22-,23-,26+/m0/s1
InChIKeyKEPWSFRHPXPUEO-JCYRPKCISA-N
MW626.51 g/mol
LogP6.91
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 99845320) has the molecular formula C27H20Cl2F3N3O3S2 and a molecular weight of 626.51 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID99845320
Molecular FormulaC27H20Cl2F3N3O3S2
Molecular Weight626.51 g/mol
Exact Mass625.03
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C27H20Cl2F3N3O3S2/c1-14-17(28)8-4-9-19(14)34-21(36)13-40-25-16(12-33)22(15-6-2-3-7-18(15)29)23(24(37)20-10-5-11-39-20)26(38,35-25)27(30,31)32/h2-11,22-23,35,38H,13H2,1H3,(H,34,36)/t22-,23-,26+/m0/s1
InChIKeyKEPWSFRHPXPUEO-JCYRPKCISA-N
XLogP6.91
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.51
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 99845320) is N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is KEPWSFRHPXPUEO-JCYRPKCISA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O3S2/c1-14-17(28)8-4-9-19(14)34-21(36)13-40-25-16(12-33)22(15-6-2-3-7-18(15)29)23(24(37)20-10-5-11-39-20)26(38,35-25)27(30,31)32/h2-11,22-23,35,38H,13H2,1H3,(H,34,36)/t22-,23-,26+/m0/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 626.51 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 99845320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).