ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate

C35H35F7N2O3 — CID 118509797

IUPACethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C35H35F7N2O3/c1-6-47-31(45)14-21-7-9-22(10-8-21)29-18-28(27-12-11-26(36)13-20(27)2)30(19-43-29)44(5)32(46)33(3,4)23-15-24(34(37,38)39)17-25(16-23)35(40,41)42/h9,11-13,15-19,21H,6-8,10,14H2,1-5H3
InChIKeyBYZLNXNOLMEDSE-UHFFFAOYSA-N
MW664.66 g/mol
LogP9.31
Rot. Bonds8

About ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate

ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate (PubChem CID 118509797) has the molecular formula C35H35F7N2O3 and a molecular weight of 664.66 g/mol. Its IUPAC name is ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate
PubChem CID118509797
Molecular FormulaC35H35F7N2O3
Molecular Weight664.66 g/mol
Exact Mass664.25
IUPAC Nameethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1CC=C(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C35H35F7N2O3/c1-6-47-31(45)14-21-7-9-22(10-8-21)29-18-28(27-12-11-26(36)13-20(27)2)30(19-43-29)44(5)32(46)33(3,4)23-15-24(34(37,38)39)17-25(16-23)35(40,41)42/h9,11-13,15-19,21H,6-8,10,14H2,1-5H3
InChIKeyBYZLNXNOLMEDSE-UHFFFAOYSA-N
XLogP9.31
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate with MolForge

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Related Compounds

ethyl 3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-4-nitropentanoate
CID 87303841
methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 76676410
2-[(4R)-4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohexen-1-yl]acetic acid
CID 126695313
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidine-2-carboxamide;hydrochloride
CID 143893082
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-pyridin-3-yl-3-pyridinyl]-N,2-dimethylpropanamide
CID 11534326
methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate
CID 76676411
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2-hydroxycyclopentyl)amino]-3-pyridinyl]-N,2-dimethylpropanamide
CID 11157666
3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxylic acid
CID 87304157
2-[3-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-methylcyclohexyl]acetic acid
CID 118509733
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
(2R,5R)-5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-methylpyrrolidine-2-carboxylic acid
CID 87242737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate (CID 118509797) is ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate is CCOC(=O)CC1CC=C(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
The InChIKey is BYZLNXNOLMEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F7N2O3/c1-6-47-31(45)14-21-7-9-22(10-8-21)29-18-28(27-12-11-26(36)13-20(27)2)30(19-43-29)44(5)32(46)33(3,4)23-15-24(34(37,38)39)17-25(16-23)35(40,41)42/h9,11-13,15-19,21H,6-8,10,14H2,1-5H3.
What are the key properties of ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate?
ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate has a molecular weight of 664.66 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]cyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 118509797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).