(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C50H55F11N2O5 — CID 161209427

IUPAC(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC
InChIInChI=1S/C23H24F5NO.C14H15F3O2.C13H16F3NO2/c1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b13-9+;9-7+;/t15-;;/m1../s1
InChIKeyUWAPDMNWHLYIMI-BMYUAUQUSA-N
MW972.98 g/mol
LogP13.96
Rot. Bonds14

About (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 161209427) has the molecular formula C50H55F11N2O5 and a molecular weight of 972.98 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID161209427
Molecular FormulaC50H55F11N2O5
Molecular Weight972.98 g/mol
Exact Mass972.39
IUPAC Name(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC
InChIInChI=1S/C23H24F5NO.C14H15F3O2.C13H16F3NO2/c1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b13-9+;9-7+;/t15-;;/m1../s1
InChIKeyUWAPDMNWHLYIMI-BMYUAUQUSA-N
XLogP13.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.98
LogP ≤ 513.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 44527694
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CID 44533763
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CID 44536964
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 161209427) is (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)N[C@H](C)c1cc(F)c(C)c(F)c1.CCCc1cc(C(F)(F)F)ccc1/C=C(\C)C(=O)O.CCCc1cc(C(F)(F)F)ccc1C(=O)N(C)OC.
What is the InChIKey of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is UWAPDMNWHLYIMI-BMYUAUQUSA-N. The full InChI is InChI=1S/C23H24F5NO.C14H15F3O2.C13H16F3NO2/c1-5-6-16-10-19(23(26,27)28)8-7-17(16)9-13(2)22(30)29-15(4)18-11-20(24)14(3)21(25)12-18;1-3-4-10-8-12(14(15,16)17)6-5-11(10)7-9(2)13(18)19;1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(18)17(2)19-3/h7-12,15H,5-6H2,1-4H3,(H,29,30);5-8H,3-4H2,1-2H3,(H,18,19);6-8H,4-5H2,1-3H3/b13-9+;9-7+;/t15-;;/m1../s1.
What are the key properties of (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 972.98 g/mol, XLogP of 13.96, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide;N-methoxy-N-methyl-2-propyl-4-(trifluoromethyl)benzamide;(E)-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 161209427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).