(3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine

C23H25ClF3N3 — CID 59454744

About (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine

(3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine (PubChem CID 59454744) has the molecular formula C23H25ClF3N3 and a molecular weight of 435.92 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine
• PubChem CID: 59454744
• Molecular Formula: C23H25ClF3N3
• Molecular Weight: 435.92 g/mol
• Exact Mass: 435.17
• IUPAC Name: (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine
• SMILES: [C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(C)C)C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H25ClF3N3/c1-16(2)13-29-11-10-19(15-29)30(14-17-6-4-5-7-21(17)24)18-8-9-22(28-3)20(12-18)23(25,26)27/h4-9,12,16,19H,10-11,13-15H2,1-2H3/t19-/m0/s1
• InChIKey: KPVBDWIDTNEFMF-IBGZPJMESA-N
• XLogP: 6.65
• TPSA: 10.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.92
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine?

The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine (CID 59454744) is (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine.

What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine?

The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine is [C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CC(C)C)C2)cc1C(F)(F)F.

What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine?

The InChIKey is KPVBDWIDTNEFMF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClF3N3/c1-16(2)13-29-11-10-19(15-29)30(14-17-6-4-5-7-21(17)24)18-8-9-22(28-3)20(12-18)23(25,26)27/h4-9,12,16,19H,10-11,13-15H2,1-2H3/t19-/m0/s1.

What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine?

(3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine has a molecular weight of 435.92 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine is sourced from PubChem (CID 59454744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).