4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide

C29H32F3N3O — CID 166025543

About 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide

4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide (PubChem CID 166025543) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide
• PubChem CID: 166025543
• Molecular Formula: C29H32F3N3O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide
• SMILES: CN(Cc1ccccc1)[C@H](CN[C@@H](c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C29H32F3N3O/c1-35(20-22-8-4-2-5-9-22)25(18-21-12-14-24(15-13-21)27(33)36)19-34-26(23-10-6-3-7-11-23)28(16-17-28)29(30,31)32/h2-15,25-26,34H,16-20H2,1H3,(H2,33,36)/t25-,26-/m0/s1
• InChIKey: QRULAWCQWZAJFO-UIOOFZCWSA-N
• XLogP: 5.50
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide?

The IUPAC name of 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide (CID 166025543) is 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide.

What is the SMILES notation for 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide?

The canonical SMILES for 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide is CN(Cc1ccccc1)[C@H](CN[C@@H](c1ccccc1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)cc1.

What is the InChIKey of 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide?

The InChIKey is QRULAWCQWZAJFO-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-35(20-22-8-4-2-5-9-22)25(18-21-12-14-24(15-13-21)27(33)36)19-34-26(23-10-6-3-7-11-23)28(16-17-28)29(30,31)32/h2-15,25-26,34H,16-20H2,1H3,(H2,33,36)/t25-,26-/m0/s1.

What are the key properties of 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide?

4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide has a molecular weight of 495.59 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[benzyl(methyl)amino]-3-[[(S)-phenyl-[1-(trifluoromethyl)cyclopropyl]methyl]amino]propyl]benzamide is sourced from PubChem (CID 166025543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).