4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C29H31ClF3NO7S — CID 160615691

About 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 160615691) has the molecular formula C29H31ClF3NO7S and a molecular weight of 630.08 g/mol. Its IUPAC name is 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 160615691
• Molecular Formula: C29H31ClF3NO7S
• Molecular Weight: 630.08 g/mol
• Exact Mass: 629.15
• IUPAC Name: 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-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)C2CC3CCC(C2)C3(O)CCC(=O)C2CC(O)C(O)C2)c1
• InChI: InChI=1S/C29H31ClF3NO7S/c30-20-4-1-14(28(38)34-18-12-21(31)27(33)22(32)13-18)9-26(20)42(40,41)19-10-16-2-3-17(11-19)29(16,39)6-5-23(35)15-7-24(36)25(37)8-15/h1,4,9,12-13,15-17,19,24-25,36-37,39H,2-3,5-8,10-11H2,(H,34,38)
• InChIKey: RGBDJTLDACJOSW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 141.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 160615691) is 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-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)C2CC3CCC(C2)C3(O)CCC(=O)C2CC(O)C(O)C2)c1.

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

The InChIKey is RGBDJTLDACJOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3NO7S/c30-20-4-1-14(28(38)34-18-12-21(31)27(33)22(32)13-18)9-26(20)42(40,41)19-10-16-2-3-17(11-19)29(16,39)6-5-23(35)15-7-24(36)25(37)8-15/h1,4,9,12-13,15-17,19,24-25,36-37,39H,2-3,5-8,10-11H2,(H,34,38).

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

4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 630.08 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 160615691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).