[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone

C25H27ClF3N3O — CID 59631986

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClF3N3O/c1-24(2,3)22-9-6-14-32(22)23(33)17-12-10-16(11-13-17)20(15-21(30)25(27,28)29)31-19-8-5-4-7-18(19)26/h4-5,7-8,10-13,15,22H,6,9,14,30H2,1-3H3/b21-15-,31-20+
InChIKeyJVIXERXNXFHHFP-BPXXKCJHSA-N
MW477.96 g/mol
LogP6.52
Rot. Bonds4

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone (PubChem CID 59631986) has the molecular formula C25H27ClF3N3O and a molecular weight of 477.96 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone
PubChem CID59631986
Molecular FormulaC25H27ClF3N3O
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)C1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClF3N3O/c1-24(2,3)22-9-6-14-32(22)23(33)17-12-10-16(11-13-17)20(15-21(30)25(27,28)29)31-19-8-5-4-7-18(19)26/h4-5,7-8,10-13,15,22H,6,9,14,30H2,1-3H3/b21-15-,31-20+
InChIKeyJVIXERXNXFHHFP-BPXXKCJHSA-N
XLogP6.52
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone (CID 59631986) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone is CC(C)(C)C1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1.
What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone?
The InChIKey is JVIXERXNXFHHFP-BPXXKCJHSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c1-24(2,3)22-9-6-14-32(22)23(33)17-12-10-16(11-13-17)20(15-21(30)25(27,28)29)31-19-8-5-4-7-18(19)26/h4-5,7-8,10-13,15,22H,6,9,14,30H2,1-3H3/b21-15-,31-20+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone has a molecular weight of 477.96 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(2-tert-butylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59631986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).