4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H23ClF3N3O4S — CID 130397448

About 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130397448) has the molecular formula C25H23ClF3N3O4S and a molecular weight of 553.99 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130397448
• Molecular Formula: C25H23ClF3N3O4S
• Molecular Weight: 553.99 g/mol
• Exact Mass: 553.10
• IUPAC Name: 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@@H](C2)C3(O)Cn2cccn2)c1
• InChI: InChI=1S/C25H23ClF3N3O4S/c26-19-5-2-14(24(33)31-17-11-20(27)23(29)21(28)12-17)8-22(19)37(35,36)18-9-15-3-4-16(10-18)25(15,34)13-32-7-1-6-30-32/h1-2,5-8,11-12,15-16,18,34H,3-4,9-10,13H2,(H,31,33)/t15-,16?,18?,25?/m0/s1
• InChIKey: BGRIXUAOWKQNEK-ZGQZOSPKSA-N
• XLogP: 4.60
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130397448) is 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@@H](C2)C3(O)Cn2cccn2)c1.

What is the InChIKey of 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is BGRIXUAOWKQNEK-ZGQZOSPKSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4S/c26-19-5-2-14(24(33)31-17-11-20(27)23(29)21(28)12-17)8-22(19)37(35,36)18-9-15-3-4-16(10-18)25(15,34)13-32-7-1-6-30-32/h1-2,5-8,11-12,15-16,18,34H,3-4,9-10,13H2,(H,31,33)/t15-,16?,18?,25?/m0/s1.

What are the key properties of 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 553.99 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130397448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).