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

C28H23ClF3N3O4S2 — CID 98309394

IUPAC2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@](O)(C(F)(F)F)N2)cc1
InChIInChI=1S/C28H23ClF3N3O4S2/c1-2-39-17-11-9-16(10-12-17)34-22(36)15-41-26-19(14-33)23(18-6-3-4-7-20(18)29)24(25(37)21-8-5-13-40-21)27(38,35-26)28(30,31)32/h3-13,23-24,35,38H,2,15H2,1H3,(H,34,36)/t23-,24+,27+/m1/s1
InChIKeyUFMMRSSYTRVQDT-DXBVXKBHSA-N
MW622.09 g/mol
LogP6.34
Rot. Bonds9

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

2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 98309394) has the molecular formula C28H23ClF3N3O4S2 and a molecular weight of 622.09 g/mol. Its IUPAC name is 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID98309394
Molecular FormulaC28H23ClF3N3O4S2
Molecular Weight622.09 g/mol
Exact Mass621.08
IUPAC Name2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@](O)(C(F)(F)F)N2)cc1
InChIInChI=1S/C28H23ClF3N3O4S2/c1-2-39-17-11-9-16(10-12-17)34-22(36)15-41-26-19(14-33)23(18-6-3-4-7-20(18)29)24(25(37)21-8-5-13-40-21)27(38,35-26)28(30,31)32/h3-13,23-24,35,38H,2,15H2,1H3,(H,34,36)/t23-,24+,27+/m1/s1
InChIKeyUFMMRSSYTRVQDT-DXBVXKBHSA-N
XLogP6.34
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.09
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 98309394) is 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccccc3Cl)[C@@H](C(=O)c3cccs3)[C@](O)(C(F)(F)F)N2)cc1.
What is the InChIKey of 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is UFMMRSSYTRVQDT-DXBVXKBHSA-N. The full InChI is InChI=1S/C28H23ClF3N3O4S2/c1-2-39-17-11-9-16(10-12-17)34-22(36)15-41-26-19(14-33)23(18-6-3-4-7-20(18)29)24(25(37)21-8-5-13-40-21)27(38,35-26)28(30,31)32/h3-13,23-24,35,38H,2,15H2,1H3,(H,34,36)/t23-,24+,27+/m1/s1.
What are the key properties of 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 622.09 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98309394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).