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

C23H24ClF3N4O — CID 59631881

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H24ClF3N4O/c1-30-11-4-12-31(14-13-30)22(32)17-9-7-16(8-10-17)20(15-21(28)23(25,26)27)29-19-6-3-2-5-18(19)24/h2-3,5-10,15H,4,11-14,28H2,1H3/b21-15-,29-20+
InChIKeyMLKDXGRLXBSLKG-RRCPGVNTSA-N
MW464.92 g/mol
LogP4.64
Rot. Bonds4

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

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 59631881) has the molecular formula C23H24ClF3N4O and a molecular weight of 464.92 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID59631881
Molecular FormulaC23H24ClF3N4O
Molecular Weight464.92 g/mol
Exact Mass464.16
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C23H24ClF3N4O/c1-30-11-4-12-31(14-13-30)22(32)17-9-7-16(8-10-17)20(15-21(28)23(25,26)27)29-19-6-3-2-5-18(19)24/h2-3,5-10,15H,4,11-14,28H2,1H3/b21-15-,29-20+
InChIKeyMLKDXGRLXBSLKG-RRCPGVNTSA-N
XLogP4.64
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 59631881) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-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]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)CC1.
What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is MLKDXGRLXBSLKG-RRCPGVNTSA-N. The full InChI is InChI=1S/C23H24ClF3N4O/c1-30-11-4-12-31(14-13-30)22(32)17-9-7-16(8-10-17)20(15-21(28)23(25,26)27)29-19-6-3-2-5-18(19)24/h2-3,5-10,15H,4,11-14,28H2,1H3/b21-15-,29-20+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 464.92 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59631881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).