(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide

C27H38FN2OP — CID 166086964

IUPAC(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide
SMILESC=C(C)CC1(NC(=O)C(=C)/C=C(\PC)c2ccc(C)cc2F)CN(C2CCC(C)CC2)C1
InChIInChI=1S/C27H38FN2OP/c1-18(2)15-27(16-30(17-27)22-10-7-19(3)8-11-22)29-26(31)21(5)14-25(32-6)23-12-9-20(4)13-24(23)28/h9,12-14,19,22,32H,1,5,7-8,10-11,15-17H2,2-4,6H3,(H,29,31)/b25-14-
InChIKeyBLUURQMVIVHZJN-QFEZKATASA-N
MW456.59 g/mol
LogP6.06
Rot. Bonds8

About (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide

(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide (PubChem CID 166086964) has the molecular formula C27H38FN2OP and a molecular weight of 456.59 g/mol. Its IUPAC name is (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide
PubChem CID166086964
Molecular FormulaC27H38FN2OP
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide
SMILESC=C(C)CC1(NC(=O)C(=C)/C=C(\PC)c2ccc(C)cc2F)CN(C2CCC(C)CC2)C1
InChIInChI=1S/C27H38FN2OP/c1-18(2)15-27(16-30(17-27)22-10-7-19(3)8-11-22)29-26(31)21(5)14-25(32-6)23-12-9-20(4)13-24(23)28/h9,12-14,19,22,32H,1,5,7-8,10-11,15-17H2,2-4,6H3,(H,29,31)/b25-14-
InChIKeyBLUURQMVIVHZJN-QFEZKATASA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide with MolForge

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Related Compounds

(E)-4-(2,4-difluorophenyl)-N-[1-(4-methylcyclohexyl)-3-[2-[2-(3-methylphenyl)propan-2-ylamino]prop-2-enyl]azetidin-3-yl]-2-methylidenepent-3-enamide
CID 166086715
1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
CID 115780535
(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-fluoro-4-methylbenzoate
CID 75497271
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-fluoro-4-methylbenzamide
CID 114304122
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-fluoro-5-methylbenzamide
CID 63766481
1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(E)-N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2,4-difluorophenyl)-2-methyl-4-methyliminobut-2-enamide;ethane
CID 166086889
methyl 2-[1-cyclohexyl-3-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]azetidin-3-yl]acetate
CID 166021594
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
2-(1-acetylpiperidin-4-yl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 144525769
N-(1-cyclopropylpropan-2-yl)-2-fluoro-4-methylbenzamide
CID 79796022

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide?
The IUPAC name of (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide (CID 166086964) is (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide.
What is the SMILES notation for (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide?
The canonical SMILES for (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide is C=C(C)CC1(NC(=O)C(=C)/C=C(\PC)c2ccc(C)cc2F)CN(C2CCC(C)CC2)C1.
What is the InChIKey of (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide?
The InChIKey is BLUURQMVIVHZJN-QFEZKATASA-N. The full InChI is InChI=1S/C27H38FN2OP/c1-18(2)15-27(16-30(17-27)22-10-7-19(3)8-11-22)29-26(31)21(5)14-25(32-6)23-12-9-20(4)13-24(23)28/h9,12-14,19,22,32H,1,5,7-8,10-11,15-17H2,2-4,6H3,(H,29,31)/b25-14-.
What are the key properties of (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide?
(Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide has a molecular weight of 456.59 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-fluoro-4-methylphenyl)-N-[1-(4-methylcyclohexyl)-3-(2-methylprop-2-enyl)azetidin-3-yl]-2-methylidene-4-methylphosphanylbut-3-enamide is sourced from PubChem (CID 166086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).