(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

C35H47ClF2N4O3 — CID 166086889

IUPAC(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
SMILESC/N=C(/C=C(\C)C(=O)NC1(CC(=O)NC(C)(C)c2cccc(Cl)c2)CN(C2CCC(C)(O)CC2)C1)c1ccc(F)cc1F.CC
InChIInChI=1S/C33H41ClF2N4O3.C2H6/c1-21(15-28(37-5)26-10-9-24(35)17-27(26)36)30(42)39-33(19-40(20-33)25-11-13-32(4,43)14-12-25)18-29(41)38-31(2,3)22-7-6-8-23(34)16-22;1-2/h6-10,15-17,25,43H,11-14,18-20H2,1-5H3,(H,38,41)(H,39,42);1-2H3/b21-15+,37-28-;
InChIKeyOJOSNGJQLYRBJW-SQAUIELBSA-N
MW645.24 g/mol
LogP6.32
Rot. Bonds9

About (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

(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 (PubChem CID 166086889) has the molecular formula C35H47ClF2N4O3 and a molecular weight of 645.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166086889
Molecular FormulaC35H47ClF2N4O3
Molecular Weight645.24 g/mol
Exact Mass644.33
IUPAC Name(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
SMILESC/N=C(/C=C(\C)C(=O)NC1(CC(=O)NC(C)(C)c2cccc(Cl)c2)CN(C2CCC(C)(O)CC2)C1)c1ccc(F)cc1F.CC
InChIInChI=1S/C33H41ClF2N4O3.C2H6/c1-21(15-28(37-5)26-10-9-24(35)17-27(26)36)30(42)39-33(19-40(20-33)25-11-13-32(4,43)14-12-25)18-29(41)38-31(2,3)22-7-6-8-23(34)16-22;1-2/h6-10,15-17,25,43H,11-14,18-20H2,1-5H3,(H,38,41)(H,39,42);1-2H3/b21-15+,37-28-;
InChIKeyOJOSNGJQLYRBJW-SQAUIELBSA-N
XLogP6.32
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-oxo-2-(2-pyridin-2-ylpropan-2-ylamino)ethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021587
N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(1-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)furan-3-carboxamide
CID 166086808
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-[2-(4-methylpyrimidin-2-yl)propan-2-ylamino]-2-oxoethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021647
(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
4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one
CID 167539512
N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 71977399
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 167540203
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one
CID 167612764
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-pyridin-4-ylpentan-2-one
CID 167630053
4-[1-[3-[(3Z)-4-(2,4-difluorophenyl)-4-(methylamino)buta-1,3-dien-2-yl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-2-methylpropan-2-yl]pyridine-2-carbonitrile;formamide
CID 166086743

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/N=C(/C=C(\C)C(=O)NC1(CC(=O)NC(C)(C)c2cccc(Cl)c2)CN(C2CCC(C)(O)CC2)C1)c1ccc(F)cc1F.CC.
What is the InChIKey of (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?
The InChIKey is OJOSNGJQLYRBJW-SQAUIELBSA-N. The full InChI is InChI=1S/C33H41ClF2N4O3.C2H6/c1-21(15-28(37-5)26-10-9-24(35)17-27(26)36)30(42)39-33(19-40(20-33)25-11-13-32(4,43)14-12-25)18-29(41)38-31(2,3)22-7-6-8-23(34)16-22;1-2/h6-10,15-17,25,43H,11-14,18-20H2,1-5H3,(H,38,41)(H,39,42);1-2H3/b21-15+,37-28-;.
What are the key properties of (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?
(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 has a molecular weight of 645.24 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166086889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).