4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile

C26H23ClF3N3 — CID 71187627

IUPAC4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H23ClF3N3/c27-25-9-5-4-8-21(25)17-33(22-11-10-20(15-31)24(14-22)26(28,29)30)23-12-13-32(18-23)16-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2
InChIKeyWPJIJEUWUUXSHM-UHFFFAOYSA-N
MW469.94 g/mol
LogP6.51
Rot. Bonds6

About 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile

4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 71187627) has the molecular formula C26H23ClF3N3 and a molecular weight of 469.94 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID71187627
Molecular FormulaC26H23ClF3N3
Molecular Weight469.94 g/mol
Exact Mass469.15
IUPAC Name4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)C2)cc1C(F)(F)F
InChIInChI=1S/C26H23ClF3N3/c27-25-9-5-4-8-21(25)17-33(22-11-10-20(15-31)24(14-22)26(28,29)30)23-12-13-32(18-23)16-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2
InChIKeyWPJIJEUWUUXSHM-UHFFFAOYSA-N
XLogP6.51
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile (CID 71187627) is 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2ccccc2Cl)C2CCN(Cc3ccccc3)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WPJIJEUWUUXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3/c27-25-9-5-4-8-21(25)17-33(22-11-10-20(15-31)24(14-22)26(28,29)30)23-12-13-32(18-23)16-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2.
What are the key properties of 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 469.94 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71187627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).