3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide

C26H23F5N2O — CID 146371071

About 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide

3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 146371071) has the molecular formula C26H23F5N2O and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146371071
• Molecular Formula: C26H23F5N2O
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.17
• IUPAC Name: 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cc([C@@H](NC(=O)c2cc(CN)cc(-c3ccc(F)cc3C(F)(F)F)c2)C2CC2)ccc1F
• InChI: InChI=1S/C26H23F5N2O/c1-14-8-17(4-7-23(14)28)24(16-2-3-16)33-25(34)19-10-15(13-32)9-18(11-19)21-6-5-20(27)12-22(21)26(29,30)31/h4-12,16,24H,2-3,13,32H2,1H3,(H,33,34)/t24-/m0/s1
• InChIKey: PAKAHCVQMKKGQE-DEOSSOPVSA-N
• XLogP: 6.30
• TPSA: 55.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide (CID 146371071) is 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide is Cc1cc([C@@H](NC(=O)c2cc(CN)cc(-c3ccc(F)cc3C(F)(F)F)c2)C2CC2)ccc1F.

What is the InChIKey of 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PAKAHCVQMKKGQE-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F5N2O/c1-14-8-17(4-7-23(14)28)24(16-2-3-16)33-25(34)19-10-15(13-32)9-18(11-19)21-6-5-20(27)12-22(21)26(29,30)31/h4-12,16,24H,2-3,13,32H2,1H3,(H,33,34)/t24-/m0/s1.

What are the key properties of 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide?

3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 474.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146371071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).