4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile

C25H22ClN3O — CID 135339518

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C25H22ClN3O/c1-16-2-8-22(24(26)12-16)21-9-7-19(25(30)29-11-10-20(28)15-29)13-23(21)18-5-3-17(14-27)4-6-18/h2-9,12-13,20H,10-11,15,28H2,1H3/t20-/m0/s1
InChIKeyDOGYRDIINBNBKO-FQEVSTJZSA-N
MW415.92 g/mol
LogP5.03
Rot. Bonds3

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile (PubChem CID 135339518) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile
PubChem CID135339518
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C25H22ClN3O/c1-16-2-8-22(24(26)12-16)21-9-7-19(25(30)29-11-10-20(28)15-29)13-23(21)18-5-3-17(14-27)4-6-18/h2-9,12-13,20H,10-11,15,28H2,1H3/t20-/m0/s1
InChIKeyDOGYRDIINBNBKO-FQEVSTJZSA-N
XLogP5.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile (CID 135339518) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile is Cc1ccc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2-c2ccc(C#N)cc2)c(Cl)c1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile?
The InChIKey is DOGYRDIINBNBKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-16-2-8-22(24(26)12-16)21-9-7-19(25(30)29-11-10-20(28)15-29)13-23(21)18-5-3-17(14-27)4-6-18/h2-9,12-13,20H,10-11,15,28H2,1H3/t20-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile has a molecular weight of 415.92 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(2-chloro-4-methylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 135339518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).