ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

C26H30F3N3O2 — CID 118902688

IUPACethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C2=CCC(C)(C)CC2)c2c(n1)CN(Cc1ccnc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H30F3N3O2/c1-4-34-24(33)21-14-20(18-5-9-25(2,3)10-6-18)19-8-12-32(16-22(19)31-21)15-17-7-11-30-23(13-17)26(27,28)29/h5,7,11,13-14H,4,6,8-10,12,15-16H2,1-3H3
InChIKeyNACPSQXTIKPPQN-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.82
Rot. Bonds5

About ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (PubChem CID 118902688) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
PubChem CID118902688
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Nameethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C2=CCC(C)(C)CC2)c2c(n1)CN(Cc1ccnc(C(F)(F)F)c1)CC2
InChIInChI=1S/C26H30F3N3O2/c1-4-34-24(33)21-14-20(18-5-9-25(2,3)10-6-18)19-8-12-32(16-22(19)31-21)15-17-7-11-30-23(13-17)26(27,28)29/h5,7,11,13-14H,4,6,8-10,12,15-16H2,1-3H3
InChIKeyNACPSQXTIKPPQN-UHFFFAOYSA-N
XLogP5.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (CID 118902688) is ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(C2=CCC(C)(C)CC2)c2c(n1)CN(Cc1ccnc(C(F)(F)F)c1)CC2.
What is the InChIKey of ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The InChIKey is NACPSQXTIKPPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-4-34-24(33)21-14-20(18-5-9-25(2,3)10-6-18)19-8-12-32(16-22(19)31-21)15-17-7-11-30-23(13-17)26(27,28)29/h5,7,11,13-14H,4,6,8-10,12,15-16H2,1-3H3.
What are the key properties of ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate has a molecular weight of 473.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-dimethylcyclohexen-1-yl)-7-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).