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

C26H18Cl2F3N3O3S2 — CID 100876240

About N-(3-chlorophenyl)-2-[[(2R,3S,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-chlorophenyl)-2-[[(2R,3S,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 100876240) has the molecular formula C26H18Cl2F3N3O3S2 and a molecular weight of 612.48 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[(2R,3S,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 Name: N-(3-chlorophenyl)-2-[[(2R,3S,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: 100876240
• Molecular Formula: C26H18Cl2F3N3O3S2
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.01
• IUPAC Name: N-(3-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H18Cl2F3N3O3S2/c27-14-5-3-6-15(11-14)33-20(35)13-39-24-17(12-32)21(16-7-1-2-8-18(16)28)22(23(36)19-9-4-10-38-19)25(37,34-24)26(29,30)31/h1-11,21-22,34,37H,13H2,(H,33,35)/t21-,22+,25+/m0/s1
• InChIKey: UDBFSSWSUPTNFK-SGIRGMQISA-N
• XLogP: 6.60
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[(2R,3S,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-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 100876240) is N-(3-chlorophenyl)-2-[[(2R,3S,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-chlorophenyl)-2-[[(2R,3S,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-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)Nc2cccc(Cl)c2)N[C@](O)(C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@H]1c1ccccc1Cl.

What is the InChIKey of N-(3-chlorophenyl)-2-[[(2R,3S,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 UDBFSSWSUPTNFK-SGIRGMQISA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O3S2/c27-14-5-3-6-15(11-14)33-20(35)13-39-24-17(12-32)21(16-7-1-2-8-18(16)28)22(23(36)19-9-4-10-38-19)25(37,34-24)26(29,30)31/h1-11,21-22,34,37H,13H2,(H,33,35)/t21-,22+,25+/m0/s1.

What are the key properties of N-(3-chlorophenyl)-2-[[(2R,3S,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-chlorophenyl)-2-[[(2R,3S,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 612.48 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[[(2R,3S,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 100876240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).