1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone

C31H39FN2O — CID 90430970

IUPAC1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone
SMILES[H]/N=C(/CC1(C)CN(Cc2cc(C)c(-c3ccc(F)cc3)c(C3CC3)c2)C1)C1CCC(C(C)=O)CC1
InChIInChI=1S/C31H39FN2O/c1-20-14-22(15-28(24-6-7-24)30(20)26-10-12-27(32)13-11-26)17-34-18-31(3,19-34)16-29(33)25-8-4-23(5-9-25)21(2)35/h10-15,23-25,33H,4-9,16-19H2,1-3H3/b33-29-
InChIKeyRBEVZOWTMWQFOX-IYOYZZHUSA-N
MW474.66 g/mol
LogP7.31
Rot. Bonds8

About 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone

1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone (PubChem CID 90430970) has the molecular formula C31H39FN2O and a molecular weight of 474.66 g/mol. Its IUPAC name is 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone
PubChem CID90430970
Molecular FormulaC31H39FN2O
Molecular Weight474.66 g/mol
Exact Mass474.30
IUPAC Name1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone
SMILES[H]/N=C(/CC1(C)CN(Cc2cc(C)c(-c3ccc(F)cc3)c(C3CC3)c2)C1)C1CCC(C(C)=O)CC1
InChIInChI=1S/C31H39FN2O/c1-20-14-22(15-28(24-6-7-24)30(20)26-10-12-27(32)13-11-26)17-34-18-31(3,19-34)16-29(33)25-8-4-23(5-9-25)21(2)35/h10-15,23-25,33H,4-9,16-19H2,1-3H3/b33-29-
InChIKeyRBEVZOWTMWQFOX-IYOYZZHUSA-N
XLogP7.31
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)cyclohexyl]ethanone
CID 15047101
1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine
CID 129143121
ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 129110988
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897699
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
CID 129143153
1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
CID 63846321
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
1-cyclopropyl-4,5-diethyl-2-(4-fluorophenyl)benzene
CID 129143320
methyl 4-[2-[[5-cyclopropyl-3-fluoro-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]-7-oxo-2,6-diazaspiro[3.4]octan-6-yl]benzoate
CID 170049857

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone (CID 90430970) is 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone is [H]/N=C(/CC1(C)CN(Cc2cc(C)c(-c3ccc(F)cc3)c(C3CC3)c2)C1)C1CCC(C(C)=O)CC1.
What is the InChIKey of 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone?
The InChIKey is RBEVZOWTMWQFOX-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H39FN2O/c1-20-14-22(15-28(24-6-7-24)30(20)26-10-12-27(32)13-11-26)17-34-18-31(3,19-34)16-29(33)25-8-4-23(5-9-25)21(2)35/h10-15,23-25,33H,4-9,16-19H2,1-3H3/b33-29-.
What are the key properties of 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone?
1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone has a molecular weight of 474.66 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone is sourced from PubChem (CID 90430970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).