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

C26H19ClF3N3O3S2 — CID 98284560

IUPAC2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H19ClF3N3O3S2/c27-18-10-5-4-9-16(18)21-17(13-31)24(38-14-20(34)32-15-7-2-1-3-8-15)33-25(36,26(28,29)30)22(21)23(35)19-11-6-12-37-19/h1-12,21-22,33,36H,14H2,(H,32,34)/t21-,22+,25-/m1/s1
InChIKeyRIVOCWVLNAQVDC-OTNCWRBYSA-N
MW578.04 g/mol
LogP5.95
Rot. Bonds7

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

2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide (PubChem CID 98284560) has the molecular formula C26H19ClF3N3O3S2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
PubChem CID98284560
Molecular FormulaC26H19ClF3N3O3S2
Molecular Weight578.04 g/mol
Exact Mass577.05
IUPAC Name2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
SMILESN#CC1=C(SCC(=O)Nc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H19ClF3N3O3S2/c27-18-10-5-4-9-16(18)21-17(13-31)24(38-14-20(34)32-15-7-2-1-3-8-15)33-25(36,26(28,29)30)22(21)23(35)19-11-6-12-37-19/h1-12,21-22,33,36H,14H2,(H,32,34)/t21-,22+,25-/m1/s1
InChIKeyRIVOCWVLNAQVDC-OTNCWRBYSA-N
XLogP5.95
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide (CID 98284560) is 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide is N#CC1=C(SCC(=O)Nc2ccccc2)N[C@](O)(C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is RIVOCWVLNAQVDC-OTNCWRBYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3S2/c27-18-10-5-4-9-16(18)21-17(13-31)24(38-14-20(34)32-15-7-2-1-3-8-15)33-25(36,26(28,29)30)22(21)23(35)19-11-6-12-37-19/h1-12,21-22,33,36H,14H2,(H,32,34)/t21-,22+,25-/m1/s1.
What are the key properties of 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide?
2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 578.04 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 98284560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).