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'}

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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).