ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C32H28F3NO2 — CID 139406893

IUPACethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3=CCN(C)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H28F3NO2/c1-3-38-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(2)17-15-23/h4-14,18-20H,3,15-17H2,1-2H3
InChIKeyGVGZIRDQFOMWCU-UHFFFAOYSA-N
MW515.58 g/mol
LogP8.09
Rot. Bonds5

About ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 139406893) has the molecular formula C32H28F3NO2 and a molecular weight of 515.58 g/mol. Its IUPAC name is ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID139406893
Molecular FormulaC32H28F3NO2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC Nameethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3=CCN(C)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C32H28F3NO2/c1-3-38-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(2)17-15-23/h4-14,18-20H,3,15-17H2,1-2H3
InChIKeyGVGZIRDQFOMWCU-UHFFFAOYSA-N
XLogP8.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

1-{2-[4-(7-Fluoro-naphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461425
Methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
CID 58993503
4-[4-(1-Hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392057
4-[4-(1-Prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392069
4-[4-(1-Propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392135
4-[4-(1-Hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392365
4-[4-(1,2,3,6-Tetrahydropyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392457
4-[4-(1-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392488
4-[4-(1-Propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 155770279
4-[4-(1-Acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 155770281
[2-(Dimethylamino)-2-oxoethyl] 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 164585412
4-[4-(1-Formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 139406893) is ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C3=CCN(C)CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is GVGZIRDQFOMWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO2/c1-3-38-31(37)27-19-26-18-25(22-8-11-28(12-9-22)32(33,34)35)10-13-29(26)30(20-27)24-6-4-21(5-7-24)23-14-16-36(2)17-15-23/h4-14,18-20H,3,15-17H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 515.58 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 139406893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).