4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C28H28ClF3N2O4S — CID 166671909

About 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166671909) has the molecular formula C28H28ClF3N2O4S and a molecular weight of 581.06 g/mol. Its IUPAC name is 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 166671909
• Molecular Formula: C28H28ClF3N2O4S
• Molecular Weight: 581.06 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: CC1C[C@H](C)C(CC(C)S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)[C@@]1(O)c1cccnc1
• InChI: InChI=1S/C28H28ClF3N2O4S/c1-15-9-16(2)28(36,19-5-4-8-33-14-19)21(15)10-17(3)39(37,38)25-11-18(6-7-22(25)29)27(35)34-20-12-23(30)26(32)24(31)13-20/h4-8,11-17,21,36H,9-10H2,1-3H3,(H,34,35)/t15-,16?,17?,21?,28-/m0/s1
• InChIKey: KDGIQNYDSAKUKH-KOPZNLTRSA-N
• XLogP: 6.14
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 166671909) is 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC1C[C@H](C)C(CC(C)S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)[C@@]1(O)c1cccnc1.

What is the InChIKey of 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is KDGIQNYDSAKUKH-KOPZNLTRSA-N. The full InChI is InChI=1S/C28H28ClF3N2O4S/c1-15-9-16(2)28(36,19-5-4-8-33-14-19)21(15)10-17(3)39(37,38)25-11-18(6-7-22(25)29)27(35)34-20-12-23(30)26(32)24(31)13-20/h4-8,11-17,21,36H,9-10H2,1-3H3,(H,34,35)/t15-,16?,17?,21?,28-/m0/s1.

What are the key properties of 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 581.06 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[1-[(2R,5S)-2-hydroxy-3,5-dimethyl-2-pyridin-3-ylcyclopentyl]propan-2-ylsulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166671909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).