4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C27H24ClF3N2O4S — CID 130397618

About 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397618) has the molecular formula C27H24ClF3N2O4S and a molecular weight of 565.01 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130397618
• Molecular Formula: C27H24ClF3N2O4S
• Molecular Weight: 565.01 g/mol
• Exact Mass: 564.11
• IUPAC Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: Cc1ccc(C2(O)C3CC[C@H]2CC(S(=O)(=O)c2cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc2Cl)C3)cn1
• InChI: InChI=1S/C27H24ClF3N2O4S/c1-14-2-4-18(13-32-14)27(35)16-5-6-17(27)10-20(9-16)38(36,37)24-8-15(3-7-21(24)28)26(34)33-19-11-22(29)25(31)23(30)12-19/h2-4,7-8,11-13,16-17,20,35H,5-6,9-10H2,1H3,(H,33,34)/t16-,17?,20?,27?/m0/s1
• InChIKey: QZMSXPHBVLTXKQ-WOMCPLRWSA-N
• XLogP: 5.56
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.01
LogP ≤ 5	5.56
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-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130397618) is 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is Cc1ccc(C2(O)C3CC[C@H]2CC(S(=O)(=O)c2cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc2Cl)C3)cn1.

What is the InChIKey of 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is QZMSXPHBVLTXKQ-WOMCPLRWSA-N. The full InChI is InChI=1S/C27H24ClF3N2O4S/c1-14-2-4-18(13-32-14)27(35)16-5-6-17(27)10-20(9-16)38(36,37)24-8-15(3-7-21(24)28)26(34)33-19-11-22(29)25(31)23(30)12-19/h2-4,7-8,11-13,16-17,20,35H,5-6,9-10H2,1H3,(H,33,34)/t16-,17?,20?,27?/m0/s1.

What are the key properties of 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 565.01 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).