N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide

C31H32ClF3N4O2 — CID 68821045

About N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide

N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide (PubChem CID 68821045) has the molecular formula C31H32ClF3N4O2 and a molecular weight of 585.07 g/mol. Its IUPAC name is N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide
• PubChem CID: 68821045
• Molecular Formula: C31H32ClF3N4O2
• Molecular Weight: 585.07 g/mol
• Exact Mass: 584.22
• IUPAC Name: N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide
• SMILES: O=C(CCNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C31H32ClF3N4O2/c32-22-10-8-20(9-11-22)19-39-25-12-13-26(39)18-24(17-25)38-29(40)14-15-36-30(41)27-6-1-2-7-28(27)37-23-5-3-4-21(16-23)31(33,34)35/h1-11,16,24-26,37H,12-15,17-19H2,(H,36,41)(H,38,40)
• InChIKey: COSZXRHRCVXFBT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.07
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide?

The IUPAC name of N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide (CID 68821045) is N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide.

What is the SMILES notation for N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide?

The canonical SMILES for N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide is O=C(CCNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1.

What is the InChIKey of N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide?

The InChIKey is COSZXRHRCVXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O2/c32-22-10-8-20(9-11-22)19-39-25-12-13-26(39)18-24(17-25)38-29(40)14-15-36-30(41)27-6-1-2-7-28(27)37-23-5-3-4-21(16-23)31(33,34)35/h1-11,16,24-26,37H,12-15,17-19H2,(H,36,41)(H,38,40).

What are the key properties of N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide?

N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide has a molecular weight of 585.07 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]-2-[3-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 68821045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).