3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide

C29H34ClF4N3O2 — CID 24989687

About 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide

3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 24989687) has the molecular formula C29H34ClF4N3O2 and a molecular weight of 568.06 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
• PubChem CID: 24989687
• Molecular Formula: C29H34ClF4N3O2
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide
• SMILES: CN(CC(CCN1CC(N2C3CCC2CC(O)C3)C1)c1ccc(F)cc1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34ClF4N3O2/c1-35(28(39)20-10-21(29(32,33)34)12-22(30)11-20)15-19(18-2-4-23(31)5-3-18)8-9-36-16-26(17-36)37-24-6-7-25(37)14-27(38)13-24/h2-5,10-12,19,24-27,38H,6-9,13-17H2,1H3
• InChIKey: XBRREKQHFPWJDY-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide (CID 24989687) is 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide is CN(CC(CCN1CC(N2C3CCC2CC(O)C3)C1)c1ccc(F)cc1)C(=O)c1cc(Cl)cc(C(F)(F)F)c1.

What is the InChIKey of 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide?

The InChIKey is XBRREKQHFPWJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF4N3O2/c1-35(28(39)20-10-21(29(32,33)34)12-22(30)11-20)15-19(18-2-4-23(31)5-3-18)8-9-36-16-26(17-36)37-24-6-7-25(37)14-27(38)13-24/h2-5,10-12,19,24-27,38H,6-9,13-17H2,1H3.

What are the key properties of 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide?

3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 568.06 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(4-fluorophenyl)-4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)azetidin-1-yl]butyl]-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24989687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).