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

C28H25ClF3N3O — CID 59632489

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H25ClF3N3O/c1-18-6-4-7-21(16-18)25-10-5-15-35(25)27(36)20-13-11-19(12-14-20)24(17-26(33)28(30,31)32)34-23-9-3-2-8-22(23)29/h2-4,6-9,11-14,16-17,25H,5,10,15,33H2,1H3/b26-17-,34-24+
InChIKeyVCNDMQLKNWRIGB-OQPSOHSCSA-N
MW511.98 g/mol
LogP7.15
Rot. Bonds5

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 59632489) has the molecular formula C28H25ClF3N3O and a molecular weight of 511.98 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)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-(3-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID59632489
Molecular FormulaC28H25ClF3N3O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C28H25ClF3N3O/c1-18-6-4-7-21(16-18)25-10-5-15-35(25)27(36)20-13-11-19(12-14-20)24(17-26(33)28(30,31)32)34-23-9-3-2-8-22(23)29/h2-4,6-9,11-14,16-17,25H,5,10,15,33H2,1H3/b26-17-,34-24+
InChIKeyVCNDMQLKNWRIGB-OQPSOHSCSA-N
XLogP7.15
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 57.15
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-(3-methylphenyl)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-(3-methylphenyl)pyrrolidin-1-yl]methanone (CID 59632489) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)pyrrolidin-1-yl]methanone is Cc1cccc(C2CCCN2C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1.
What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is VCNDMQLKNWRIGB-OQPSOHSCSA-N. The full InChI is InChI=1S/C28H25ClF3N3O/c1-18-6-4-7-21(16-18)25-10-5-15-35(25)27(36)20-13-11-19(12-14-20)24(17-26(33)28(30,31)32)34-23-9-3-2-8-22(23)29/h2-4,6-9,11-14,16-17,25H,5,10,15,33H2,1H3/b26-17-,34-24+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 511.98 g/mol, XLogP of 7.15, 5 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-(3-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59632489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).