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

C27H24ClF3N2O4S — CID 137409791

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

4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409791) has the molecular formula C27H24ClF3N2O4S and a molecular weight of 565.01 g/mol. Its IUPAC name is 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 137409791
• Molecular Formula: C27H24ClF3N2O4S
• Molecular Weight: 565.01 g/mol
• Exact Mass: 564.11
• IUPAC Name: 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)c1ccncc1
• InChI: InChI=1S/C27H24ClF3N2O4S/c1-14-8-17-10-19(13-20(14)27(17,35)16-4-6-32-7-5-16)38(36,37)24-9-15(2-3-21(24)28)26(34)33-18-11-22(29)25(31)23(30)12-18/h2-7,9,11-12,14,17,19-20,35H,8,10,13H2,1H3,(H,33,34)/t14-,17?,19?,20+,27+/m0/s1
• InChIKey: NDUGXIQATICXTG-AGTCSQJASA-N
• XLogP: 5.50
• 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	5.50
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-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 137409791) is 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1CC2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)c1ccncc1.

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

The InChIKey is NDUGXIQATICXTG-AGTCSQJASA-N. The full InChI is InChI=1S/C27H24ClF3N2O4S/c1-14-8-17-10-19(13-20(14)27(17,35)16-4-6-32-7-5-16)38(36,37)24-9-15(2-3-21(24)28)26(34)33-18-11-22(29)25(31)23(30)12-18/h2-7,9,11-12,14,17,19-20,35H,8,10,13H2,1H3,(H,33,34)/t14-,17?,19?,20+,27+/m0/s1.

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

4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 565.01 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5R,6S,8R)-8-hydroxy-6-methyl-8-pyridin-4-yl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).