6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide

C21H20ClFN2O — CID 170908518

IUPAC6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClFN2O/c1-14-2-11-19(20(12-14)16-5-7-17(22)8-6-16)21(26)25-24-13-15-3-9-18(23)10-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,25,26)
InChIKeyNLUZTDDFBQOLDU-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.07
Rot. Bonds4

About 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide

6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide (PubChem CID 170908518) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
PubChem CID170908518
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClFN2O/c1-14-2-11-19(20(12-14)16-5-7-17(22)8-6-16)21(26)25-24-13-15-3-9-18(23)10-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,25,26)
InChIKeyNLUZTDDFBQOLDU-UHFFFAOYSA-N
XLogP5.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1-carboxamide
CID 170908513
N-[(4-fluorophenyl)methylideneamino]-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxamide
CID 170908520
6-(4-bromophenyl)-N-[(4-bromophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908529
6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
CID 6139513
2-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]cyclopropane-1-carboxamide
CID 16719292
4-methyl-6-(4-nitrophenyl)-N-(thiophen-2-ylmethylideneamino)cyclohex-3-ene-1-carboxamide
CID 170908476
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide
CID 124842520
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51418117
2-(4-fluorophenyl)-N-[(3-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 73309390
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 51664900
N-[(Z)-(4-chlorophenyl)methylideneamino]cyclohexanecarboxamide
CID 5427449

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide (CID 170908518) is 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide is CC1=CCC(C(=O)NN=Cc2ccc(F)cc2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is NLUZTDDFBQOLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-14-2-11-19(20(12-14)16-5-7-17(22)8-6-16)21(26)25-24-13-15-3-9-18(23)10-4-15/h2-10,13,19-20H,11-12H2,1H3,(H,25,26).
What are the key properties of 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide?
6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 370.86 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 170908518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).