(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine

C19H19ClFN3 — CID 59454687

IUPAC(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2F)[C@H]2CCN(C)C2)cc1Cl
InChIInChI=1S/C19H19ClFN3/c1-22-19-8-7-15(11-17(19)20)24(16-9-10-23(2)13-16)12-14-5-3-4-6-18(14)21/h3-8,11,16H,9-10,12-13H2,2H3/t16-/m0/s1
InChIKeyLVXYZHRCZHAPCZ-INIZCTEOSA-N
MW343.83 g/mol
LogP4.74
Rot. Bonds4

About (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine

(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine (PubChem CID 59454687) has the molecular formula C19H19ClFN3 and a molecular weight of 343.83 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
PubChem CID59454687
Molecular FormulaC19H19ClFN3
Molecular Weight343.83 g/mol
Exact Mass343.13
IUPAC Name(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2F)[C@H]2CCN(C)C2)cc1Cl
InChIInChI=1S/C19H19ClFN3/c1-22-19-8-7-15(11-17(19)20)24(16-9-10-23(2)13-16)12-14-5-3-4-6-18(14)21/h3-8,11,16H,9-10,12-13H2,2H3/t16-/m0/s1
InChIKeyLVXYZHRCZHAPCZ-INIZCTEOSA-N
XLogP4.74
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.74
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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Related Compounds

(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-chlorophenyl)methyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 59454662
2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid
CID 59454688
2-chloro-4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
CID 89042099
(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59454689
(3S)-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine
CID 59454744
(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 59454684
2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
CID 59454882
lithium;alumane;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetic acid;2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]ethanol;ethanol;ethoxyethane;ethyl 2-[(3S)-3-[3-chloro-4-isocyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]acetate;hydride
CID 159562593
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]amino]benzonitrile
CID 59516208
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 59454637

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine (CID 59454687) is (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine is [C-]#[N+]c1ccc(N(Cc2ccccc2F)[C@H]2CCN(C)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
The InChIKey is LVXYZHRCZHAPCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClFN3/c1-22-19-8-7-15(11-17(19)20)24(16-9-10-23(2)13-16)12-14-5-3-4-6-18(14)21/h3-8,11,16H,9-10,12-13H2,2H3/t16-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine?
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine has a molecular weight of 343.83 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 59454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).