ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate

C25H29F3N2O4 — CID 175075140

IUPACethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(C)c3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C25H29F3N2O4/c1-6-34-24(32)19-11-14(2)18(13-20(19)31)23-22(25(26,27)28)15(3)12-21(29-23)30(4)16-7-9-17(33-5)10-8-16/h7-10,12,14,18-19H,6,11,13H2,1-5H3
InChIKeyFJGCCVSNGNQUKC-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.45
Rot. Bonds6

About ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate

ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 175075140) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID175075140
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Nameethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(C)c3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C25H29F3N2O4/c1-6-34-24(32)19-11-14(2)18(13-20(19)31)23-22(25(26,27)28)15(3)12-21(29-23)30(4)16-7-9-17(33-5)10-8-16/h7-10,12,14,18-19H,6,11,13H2,1-5H3
InChIKeyFJGCCVSNGNQUKC-UHFFFAOYSA-N
XLogP5.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
CID 146389344
ethyl 4-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2-oxo-5-propan-2-ylcyclohexane-1-carboxylate
CID 146389652
7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146389329
ethyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-hydroxy-5-methylcyclohex-3-ene-1-carboxylate
CID 167292559
tert-butyl (3R)-3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidine-1-carboxylate
CID 170704236
ethyl 2-(4-methoxy-N-methylanilino)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 71523887
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
1-O-tert-butyl 3-O-ethyl (2R,3R,4R)-4-(4-methoxyphenyl)-2-methylpiperidine-1,3-dicarboxylate
CID 138743570
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 4-(4-methoxyphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91523541
ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
CID 146389706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate (CID 175075140) is ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(C)C(c2nc(N(C)c3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O.
What is the InChIKey of ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is FJGCCVSNGNQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-6-34-24(32)19-11-14(2)18(13-20(19)31)23-22(25(26,27)28)15(3)12-21(29-23)30(4)16-7-9-17(33-5)10-8-16/h7-10,12,14,18-19H,6,11,13H2,1-5H3.
What are the key properties of ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 175075140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).