ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C34H30F3NO2 — CID 139392093

IUPACethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESC#CCN1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C34H30F3NO2/c1-3-17-38-18-15-25(16-19-38)23-5-7-26(8-6-23)32-22-29(33(39)40-4-2)21-28-20-27(11-14-31(28)32)24-9-12-30(13-10-24)34(35,36)37/h1,5-14,20-22,25H,4,15-19H2,2H3
InChIKeyKUXPHMLCVVSELB-UHFFFAOYSA-N
MW541.61 g/mol
LogP8.18
Rot. Bonds6

About ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 139392093) has the molecular formula C34H30F3NO2 and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID139392093
Molecular FormulaC34H30F3NO2
Molecular Weight541.61 g/mol
Exact Mass541.22
IUPAC Nameethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESC#CCN1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C34H30F3NO2/c1-3-17-38-18-15-25(16-19-38)23-5-7-26(8-6-23)32-22-29(33(39)40-4-2)21-28-20-27(11-14-31(28)32)24-9-12-30(13-10-24)34(35,36)37/h1,5-14,20-22,25H,4,15-19H2,2H3
InChIKeyKUXPHMLCVVSELB-UHFFFAOYSA-N
XLogP8.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585656
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 89174553
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406770
tert-butyl 6-[4-[3-ethoxycarbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-6-hydroxy-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 170552771
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164946890
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585573
2-[5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]ethyl acetate
CID 175690119
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 139392093) is ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is C#CCN1CCC(c2ccc(-c3cc(C(=O)OCC)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is KUXPHMLCVVSELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3NO2/c1-3-17-38-18-15-25(16-19-38)23-5-7-26(8-6-23)32-22-29(33(39)40-4-2)21-28-20-27(11-14-31(28)32)24-9-12-30(13-10-24)34(35,36)37/h1,5-14,20-22,25H,4,15-19H2,2H3.
What are the key properties of ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 139392093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).