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

C20H20F3N3 — CID 59454689

IUPAC(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C20H20F3N3/c1-24-16-7-9-17(10-8-16)26(18-11-12-25(2)14-18)13-15-5-3-4-6-19(15)20(21,22)23/h3-10,18H,11-14H2,2H3/t18-/m0/s1
InChIKeyWRPUPMLEBPBINE-SFHVURJKSA-N
MW359.40 g/mol
LogP4.97
Rot. Bonds4

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

(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 59454689) has the molecular formula C20H20F3N3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID59454689
Molecular FormulaC20H20F3N3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C20H20F3N3/c1-24-16-7-9-17(10-8-16)26(18-11-12-25(2)14-18)13-15-5-3-4-6-19(15)20(21,22)23/h3-10,18H,11-14H2,2H3/t18-/m0/s1
InChIKeyWRPUPMLEBPBINE-SFHVURJKSA-N
XLogP4.97
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 59454689) is (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is [C-]#[N+]c1ccc(N(Cc2ccccc2C(F)(F)F)[C@H]2CCN(C)C2)cc1.
What is the InChIKey of (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is WRPUPMLEBPBINE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3N3/c1-24-16-7-9-17(10-8-16)26(18-11-12-25(2)14-18)13-15-5-3-4-6-19(15)20(21,22)23/h3-10,18H,11-14H2,2H3/t18-/m0/s1.
What are the key properties of (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 359.40 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 59454689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).