2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile

C21H20Cl2F3N3 — CID 45272879

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl2F3N3/c22-19-4-2-1-3-16(19)13-29(17-6-5-15(12-27)20(23)11-17)18-7-9-28(14-18)10-8-21(24,25)26/h1-6,11,18H,7-10,13-14H2/t18-/m0/s1
InChIKeyLENLWAUYDUESCL-SFHVURJKSA-N
MW442.31 g/mol
LogP5.90
Rot. Bonds6

About 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45272879) has the molecular formula C21H20Cl2F3N3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID45272879
Molecular FormulaC21H20Cl2F3N3
Molecular Weight442.31 g/mol
Exact Mass441.10
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H20Cl2F3N3/c22-19-4-2-1-3-16(19)13-29(17-6-5-15(12-27)20(23)11-17)18-7-9-28(14-18)10-8-21(24,25)26/h1-6,11,18H,7-10,13-14H2/t18-/m0/s1
InChIKeyLENLWAUYDUESCL-SFHVURJKSA-N
XLogP5.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile (CID 45272879) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2Cl)[C@H]2CCN(CCC(F)(F)F)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is LENLWAUYDUESCL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3/c22-19-4-2-1-3-16(19)13-29(17-6-5-15(12-27)20(23)11-17)18-7-9-28(14-18)10-8-21(24,25)26/h1-6,11,18H,7-10,13-14H2/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 442.31 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45272879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).