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

C26H23ClF3N3 — CID 59454684

IUPAC(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H23ClF3N3/c1-31-25-12-11-21(15-23(25)26(28,29)30)33(17-20-9-5-6-10-24(20)27)22-13-14-32(18-22)16-19-7-3-2-4-8-19/h2-12,15,22H,13-14,16-18H2/t22-/m0/s1
InChIKeyXMCXQHCBEYSVMG-QFIPXVFZSA-N
MW469.94 g/mol
LogP7.19
Rot. Bonds6

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

(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 59454684) has the molecular formula C26H23ClF3N3 and a molecular weight of 469.94 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID59454684
Molecular FormulaC26H23ClF3N3
Molecular Weight469.94 g/mol
Exact Mass469.15
IUPAC Name(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILES[C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H23ClF3N3/c1-31-25-12-11-21(15-23(25)26(28,29)30)33(17-20-9-5-6-10-24(20)27)22-13-14-32(18-22)16-19-7-3-2-4-8-19/h2-12,15,22H,13-14,16-18H2/t22-/m0/s1
InChIKeyXMCXQHCBEYSVMG-QFIPXVFZSA-N
XLogP7.19
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 57.19
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-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)pyrrolidin-3-amine
CID 59454744
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
(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
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865
(3S)-N-(3-chloro-4-isocyanophenyl)-N-[(2-fluorophenyl)methyl]-1-methylpyrrolidin-3-amine
CID 59454687
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
(3S)-N-(4-isocyanophenyl)-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59454689
1-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 55378502
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 86644667
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 59454684) is (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is [C-]#[N+]c1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(Cc3ccccc3)C2)cc1C(F)(F)F.
What is the InChIKey of (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is XMCXQHCBEYSVMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23ClF3N3/c1-31-25-12-11-21(15-23(25)26(28,29)30)33(17-20-9-5-6-10-24(20)27)22-13-14-32(18-22)16-19-7-3-2-4-8-19/h2-12,15,22H,13-14,16-18H2/t22-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
(3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 469.94 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[(2-chlorophenyl)methyl]-N-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 59454684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).