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'}

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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).