N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

C115H133F5N10O13 — CID 167687854

IUPACN-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)N(CCO)c1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)cn1.C=CC(=O)Nc1cc(-c2ccc(C(C)C)cc2)c(OC)cc1F.C=CC(=O)Nc1cc(/C=C/c2ccc(C)cc2)c2c(c1)CCO2.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1
InChIInChI=1S/C24H27FN2O2.C21H28F2N2O3.C20H19NO2.C19H20FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-20(27)25(11-12-26)19-13-16(18(28-3)14-24-19)8-5-15-6-9-17(10-7-15)21(2,22)23;1-3-19(22)21-18-12-16(20-17(13-18)10-11-23-20)9-8-15-6-4-14(2)5-7-15;1-5-19(22)21-17-10-15(18(23-4)11-16(17)20)14-8-6-13(7-9-14)12(2)3;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,13-15,17,26H,1,6-7,9-12H2,2-3H3;3-9,12-13H,1,10-11H2,2H3,(H,21,22);5-12H,1H2,2-4H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;9-8+;;6-5+;8-6+
InChIKeyWMCYYBCYTBLEBZ-XIURJMEZSA-N
MW1958.38 g/mol
LogP25.36
Rot. Bonds34

About N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 167687854) has the molecular formula C115H133F5N10O13 and a molecular weight of 1958.38 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
PubChem CID167687854
Molecular FormulaC115H133F5N10O13
Molecular Weight1958.38 g/mol
Exact Mass1957.00
IUPAC NameN-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)N(CCO)c1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)cn1.C=CC(=O)Nc1cc(-c2ccc(C(C)C)cc2)c(OC)cc1F.C=CC(=O)Nc1cc(/C=C/c2ccc(C)cc2)c2c(c1)CCO2.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1
InChIInChI=1S/C24H27FN2O2.C21H28F2N2O3.C20H19NO2.C19H20FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-20(27)25(11-12-26)19-13-16(18(28-3)14-24-19)8-5-15-6-9-17(10-7-15)21(2,22)23;1-3-19(22)21-18-12-16(20-17(13-18)10-11-23-20)9-8-15-6-4-14(2)5-7-15;1-5-19(22)21-17-10-15(18(23-4)11-16(17)20)14-8-6-13(7-9-14)12(2)3;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,13-15,17,26H,1,6-7,9-12H2,2-3H3;3-9,12-13H,1,10-11H2,2H3,(H,21,22);5-12H,1H2,2-4H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;9-8+;;6-5+;8-6+
InChIKeyWMCYYBCYTBLEBZ-XIURJMEZSA-N
XLogP25.36
TPSA292.98 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001958.38
LogP ≤ 525.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 167687854) is N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is C=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)N(CCO)c1cc(/C=C/C2CCC(C(C)(F)F)CC2)c(OC)cn1.C=CC(=O)Nc1cc(-c2ccc(C(C)C)cc2)c(OC)cc1F.C=CC(=O)Nc1cc(/C=C/c2ccc(C)cc2)c2c(c1)CCO2.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1.
What is the InChIKey of N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The InChIKey is WMCYYBCYTBLEBZ-XIURJMEZSA-N. The full InChI is InChI=1S/C24H27FN2O2.C21H28F2N2O3.C20H19NO2.C19H20FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-20(27)25(11-12-26)19-13-16(18(28-3)14-24-19)8-5-15-6-9-17(10-7-15)21(2,22)23;1-3-19(22)21-18-12-16(20-17(13-18)10-11-23-20)9-8-15-6-4-14(2)5-7-15;1-5-19(22)21-17-10-15(18(23-4)11-16(17)20)14-8-6-13(7-9-14)12(2)3;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,13-15,17,26H,1,6-7,9-12H2,2-3H3;3-9,12-13H,1,10-11H2,2H3,(H,21,22);5-12H,1H2,2-4H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;9-8+;;6-5+;8-6+.
What are the key properties of N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 1958.38 g/mol, XLogP of 25.36, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]-N-(2-hydroxyethyl)prop-2-enamide;N-[2-fluoro-4-methoxy-5-(4-propan-2-ylphenyl)phenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 167687854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).