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

C25H27ClF3N3O — CID 59632561

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone
SMILESCC(C)CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClF3N3O/c1-16(2)14-19-6-5-13-32(19)24(33)18-11-9-17(10-12-18)22(15-23(30)25(27,28)29)31-21-8-4-3-7-20(21)26/h3-4,7-12,15-16,19H,5-6,13-14,30H2,1-2H3/b23-15-,31-22+
InChIKeyFLYBXSBYWVPSJJ-RTRRJTOWSA-N
MW477.96 g/mol
LogP6.52
Rot. Bonds6

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone (PubChem CID 59632561) 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-(2-methylpropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone
PubChem CID59632561
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-(2-methylpropyl)pyrrolidin-1-yl]methanone
SMILESCC(C)CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C25H27ClF3N3O/c1-16(2)14-19-6-5-13-32(19)24(33)18-11-9-17(10-12-18)22(15-23(30)25(27,28)29)31-21-8-4-3-7-20(21)26/h3-4,7-12,15-16,19H,5-6,13-14,30H2,1-2H3/b23-15-,31-22+
InChIKeyFLYBXSBYWVPSJJ-RTRRJTOWSA-N
XLogP6.52
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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'}

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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-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone (CID 59632561) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-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-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone is CC(C)CC1CCCN1C(=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-(2-methylpropyl)pyrrolidin-1-yl]methanone?
The InChIKey is FLYBXSBYWVPSJJ-RTRRJTOWSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c1-16(2)14-19-6-5-13-32(19)24(33)18-11-9-17(10-12-18)22(15-23(30)25(27,28)29)31-21-8-4-3-7-20(21)26/h3-4,7-12,15-16,19H,5-6,13-14,30H2,1-2H3/b23-15-,31-22+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone has a molecular weight of 477.96 g/mol, XLogP of 6.52, 6 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-(2-methylpropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59632561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).