ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate

C32H32F3NO5S — CID 86648056

IUPACethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate
SMILESCCOC(=O)c1cc(-c2ccc(C3CC[NH2+]CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C31H28F3NO2.CH4O3S/c1-2-37-30(36)26-18-25-17-24(21-7-10-27(11-8-21)31(32,33)34)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-35-16-14-22;1-5(2,3)4/h3-12,17-19,22,35H,2,13-16H2,1H3;1H3,(H,2,3,4)
InChIKeyMEEAZHUYQOTRPQ-UHFFFAOYSA-N
MW599.67 g/mol
LogP5.97
Rot. Bonds5

About ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate

ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate (PubChem CID 86648056) has the molecular formula C32H32F3NO5S and a molecular weight of 599.67 g/mol. Its IUPAC name is ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate.

Molecular Properties

Compound Nameethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate
PubChem CID86648056
Molecular FormulaC32H32F3NO5S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC Nameethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate
SMILESCCOC(=O)c1cc(-c2ccc(C3CC[NH2+]CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C31H28F3NO2.CH4O3S/c1-2-37-30(36)26-18-25-17-24(21-7-10-27(11-8-21)31(32,33)34)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-35-16-14-22;1-5(2,3)4/h3-12,17-19,22,35H,2,13-16H2,1H3;1H3,(H,2,3,4)
InChIKeyMEEAZHUYQOTRPQ-UHFFFAOYSA-N
XLogP5.97
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate?
The IUPAC name of ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate (CID 86648056) is ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate.
What is the SMILES notation for ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate?
The canonical SMILES for ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate is CCOC(=O)c1cc(-c2ccc(C3CC[NH2+]CC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.CS(=O)(=O)[O-].
What is the InChIKey of ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate?
The InChIKey is MEEAZHUYQOTRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO2.CH4O3S/c1-2-37-30(36)26-18-25-17-24(21-7-10-27(11-8-21)31(32,33)34)9-12-28(25)29(19-26)23-5-3-20(4-6-23)22-13-15-35-16-14-22;1-5(2,3)4/h3-12,17-19,22,35H,2,13-16H2,1H3;1H3,(H,2,3,4).
What are the key properties of ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate?
ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate has a molecular weight of 599.67 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-piperidin-1-ium-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate;methanesulfonate is sourced from PubChem (CID 86648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).