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

C29H27ClF3N3O — CID 59631793

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccccc1CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C29H27ClF3N3O/c1-19-7-2-3-8-22(19)17-23-9-6-16-36(23)28(37)21-14-12-20(13-15-21)26(18-27(34)29(31,32)33)35-25-11-5-4-10-24(25)30/h2-5,7-8,10-15,18,23H,6,9,16-17,34H2,1H3/b27-18-,35-26+
InChIKeyOJIZXYPTAJVFPO-GSNOVIBXSA-N
MW526.00 g/mol
LogP7.02
Rot. Bonds6

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 59631793) has the molecular formula C29H27ClF3N3O and a molecular weight of 526.00 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]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-methylphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID59631793
Molecular FormulaC29H27ClF3N3O
Molecular Weight526.00 g/mol
Exact Mass525.18
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccccc1CC1CCCN1C(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C29H27ClF3N3O/c1-19-7-2-3-8-22(19)17-23-9-6-16-36(23)28(37)21-14-12-20(13-15-21)26(18-27(34)29(31,32)33)35-25-11-5-4-10-24(25)30/h2-5,7-8,10-15,18,23H,6,9,16-17,34H2,1H3/b27-18-,35-26+
InChIKeyOJIZXYPTAJVFPO-GSNOVIBXSA-N
XLogP7.02
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 57.02
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-methylphenyl)methyl]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-methylphenyl)methyl]pyrrolidin-1-yl]methanone (CID 59631793) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]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-methylphenyl)methyl]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-methylphenyl)methyl]pyrrolidin-1-yl]methanone is Cc1ccccc1CC1CCCN1C(=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-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is OJIZXYPTAJVFPO-GSNOVIBXSA-N. The full InChI is InChI=1S/C29H27ClF3N3O/c1-19-7-2-3-8-22(19)17-23-9-6-16-36(23)28(37)21-14-12-20(13-15-21)26(18-27(34)29(31,32)33)35-25-11-5-4-10-24(25)30/h2-5,7-8,10-15,18,23H,6,9,16-17,34H2,1H3/b27-18-,35-26+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-[(2-methylphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 526.00 g/mol, XLogP of 7.02, 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-methylphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59631793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).