ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate

C26H31F3N2O4 — CID 146389344

IUPACethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(C)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C26H31F3N2O4/c1-6-35-25(33)20-11-15(2)19(13-21(20)32)24-23(26(27,28)29)16(3)12-22(30-24)31(4)14-17-7-9-18(34-5)10-8-17/h7-10,12,15,19-20H,6,11,13-14H2,1-5H3
InChIKeyQCLCZHUWGYWEFN-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.32
Rot. Bonds7

About ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate

ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 146389344) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID146389344
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Nameethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C)C(c2nc(N(C)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O
InChIInChI=1S/C26H31F3N2O4/c1-6-35-25(33)20-11-15(2)19(13-21(20)32)24-23(26(27,28)29)16(3)12-22(30-24)31(4)14-17-7-9-18(34-5)10-8-17/h7-10,12,15,19-20H,6,11,13-14H2,1-5H3
InChIKeyQCLCZHUWGYWEFN-UHFFFAOYSA-N
XLogP5.32
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.32
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-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(4-methoxy-N-methylanilino)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate
CID 175075140
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
tert-butyl (3S)-4-[7-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389347
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
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
ethyl 4-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methylphenyl]-2-oxocyclohexane-1-carboxylate
CID 146389706
3-[6-[bis[(4-methoxyphenyl)methyl]amino]-3-cyclopropyl-4-methyl-2-pyridinyl]-4-methylcyclohexan-1-one
CID 146389426
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
2-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-4-carbothioamide
CID 114767323
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate (CID 146389344) is ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(C)C(c2nc(N(C)Cc3ccc(OC)cc3)cc(C)c2C(F)(F)F)CC1=O.
What is the InChIKey of ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is QCLCZHUWGYWEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-6-35-25(33)20-11-15(2)19(13-21(20)32)24-23(26(27,28)29)16(3)12-22(30-24)31(4)14-17-7-9-18(34-5)10-8-17/h7-10,12,15,19-20H,6,11,13-14H2,1-5H3.
What are the key properties of ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate?
ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-methoxyphenyl)methyl-methylamino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 146389344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).