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

C23H25ClF3N3 — CID 59454744

IUPAC(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
InChIInChI=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
InChIKeyKPVBDWIDTNEFMF-IBGZPJMESA-N
MW435.92 g/mol
LogP6.65
Rot. Bonds6

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 CID59454744
Molecular FormulaC23H25ClF3N3
Molecular Weight435.92 g/mol
Exact Mass435.17
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
InChIInChI=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
InChIKeyKPVBDWIDTNEFMF-IBGZPJMESA-N
XLogP6.65
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).