methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate

C25H26F3NO3 — CID 10993966

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C25H26F3NO3/c1-32-23(30)14-13-18-7-6-12-22(16-18)29(24(31)20-9-3-2-4-10-20)17-19-8-5-11-21(15-19)25(26,27)28/h5-8,11-16,20H,2-4,9-10,17H2,1H3/b14-13+
InChIKeyHVIDNNXJIKZYDC-BUHFOSPRSA-N
MW445.48 g/mol
LogP6.01
Rot. Bonds6

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10993966) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10993966
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C25H26F3NO3/c1-32-23(30)14-13-18-7-6-12-22(16-18)29(24(31)20-9-3-2-4-10-20)17-19-8-5-11-21(15-19)25(26,27)28/h5-8,11-16,20H,2-4,9-10,17H2,1H3/b14-13+
InChIKeyHVIDNNXJIKZYDC-BUHFOSPRSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 59205472
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 85319699
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11103317

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 10993966) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is HVIDNNXJIKZYDC-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-32-23(30)14-13-18-7-6-12-22(16-18)29(24(31)20-9-3-2-4-10-20)17-19-8-5-11-21(15-19)25(26,27)28/h5-8,11-16,20H,2-4,9-10,17H2,1H3/b14-13+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 445.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10993966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).