4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile

C25H19F4N3O — CID 135339543

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C25H19F4N3O/c26-23-12-17(6-8-22(23)25(27,28)29)20-7-5-18(24(33)32-10-9-19(31)14-32)11-21(20)16-3-1-15(13-30)2-4-16/h1-8,11-12,19H,9-10,14,31H2/t19-/m0/s1
InChIKeyLAPHIOZKHGSCDB-IBGZPJMESA-N
MW453.44 g/mol
LogP5.22
Rot. Bonds3

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

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 135339543) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID135339543
Molecular FormulaC25H19F4N3O
Molecular Weight453.44 g/mol
Exact Mass453.15
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C25H19F4N3O/c26-23-12-17(6-8-22(23)25(27,28)29)20-7-5-18(24(33)32-10-9-19(31)14-32)11-21(20)16-3-1-15(13-30)2-4-16/h1-8,11-12,19H,9-10,14,31H2/t19-/m0/s1
InChIKeyLAPHIOZKHGSCDB-IBGZPJMESA-N
XLogP5.22
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.22
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-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 135339543) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is LAPHIOZKHGSCDB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F4N3O/c26-23-12-17(6-8-22(23)25(27,28)29)20-7-5-18(24(33)32-10-9-19(31)14-32)11-21(20)16-3-1-15(13-30)2-4-16/h1-8,11-12,19H,9-10,14,31H2/t19-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 453.44 g/mol, XLogP of 5.22, 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-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 135339543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).