(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

C35H45F2N3O — CID 166086715

IUPAC(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
SMILESC=C(CC1(NC(=O)C(=C)/C=C(\C)c2ccc(F)cc2F)CN(C2CCC(C)CC2)C1)NC(C)(C)c1cccc(C)c1
InChIInChI=1S/C35H45F2N3O/c1-23-11-14-30(15-12-23)40-21-35(22-40,20-27(5)38-34(6,7)28-10-8-9-24(2)17-28)39-33(41)26(4)18-25(3)31-16-13-29(36)19-32(31)37/h8-10,13,16-19,23,30,38H,4-5,11-12,14-15,20-22H2,1-3,6-7H3,(H,39,41)/b25-18+
InChIKeyIOYDJGWXRXKFIE-XIEYBQDHSA-N
MW561.76 g/mol
LogP7.41
Rot. Bonds10

About (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

(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 (PubChem CID 166086715) has the molecular formula C35H45F2N3O and a molecular weight of 561.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166086715
Molecular FormulaC35H45F2N3O
Molecular Weight561.76 g/mol
Exact Mass561.35
IUPAC Name(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
SMILESC=C(CC1(NC(=O)C(=C)/C=C(\C)c2ccc(F)cc2F)CN(C2CCC(C)CC2)C1)NC(C)(C)c1cccc(C)c1
InChIInChI=1S/C35H45F2N3O/c1-23-11-14-30(15-12-23)40-21-35(22-40,20-27(5)38-34(6,7)28-10-8-9-24(2)17-28)39-33(41)26(4)18-25(3)31-16-13-29(36)19-32(31)37/h8-10,13,16-19,23,30,38H,4-5,11-12,14-15,20-22H2,1-3,6-7H3,(H,39,41)/b25-18+
InChIKeyIOYDJGWXRXKFIE-XIEYBQDHSA-N
XLogP7.41
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(Z)-4-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-(2-oxoethyl)azetidin-3-yl]-4-methoxy-2-methylidenebut-3-enamide;2-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 166086910
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953
N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 166021611
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
1,4-dimethylcyclohexane;1-fluoro-3-methylbenzene
CID 143126796
N-[2-(3-methylphenyl)propan-2-yl]propanamide
CID 118233216
2,4-difluoro-N-(2-methylprop-2-enyl)benzamide
CID 114618824
2-[2-(3-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976301
2,4-difluoro-N-[2-[(3-methylbenzoyl)amino]ethyl]benzamide
CID 108573742
(E)-5-(2,4-difluorophenyl)-3-methylidenehept-4-en-2-one;1-[3-methyl-1-(2-methylpropyl)azetidin-3-yl]propan-2-one;(4Z)-2,7,7-trimethyl-6-methylideneocta-2,4-diene
CID 166086773

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC1(NC(=O)C(=C)/C=C(\C)c2ccc(F)cc2F)CN(C2CCC(C)CC2)C1)NC(C)(C)c1cccc(C)c1.
What is the InChIKey of (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?
The InChIKey is IOYDJGWXRXKFIE-XIEYBQDHSA-N. The full InChI is InChI=1S/C35H45F2N3O/c1-23-11-14-30(15-12-23)40-21-35(22-40,20-27(5)38-34(6,7)28-10-8-9-24(2)17-28)39-33(41)26(4)18-25(3)31-16-13-29(36)19-32(31)37/h8-10,13,16-19,23,30,38H,4-5,11-12,14-15,20-22H2,1-3,6-7H3,(H,39,41)/b25-18+.
What are the key properties of (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?
(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 has a molecular weight of 561.76 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166086715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).