4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane

C37H38F3NO2 — CID 164585656

IUPAC4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
SMILESC#CC(C)(C)CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.CC
InChIInChI=1S/C35H32F3NO2.C2H6/c1-4-34(2,3)22-39-17-15-25(16-18-39)23-5-7-26(8-6-23)32-21-29(33(40)41)20-28-19-27(11-14-31(28)32)24-9-12-30(13-10-24)35(36,37)38;1-2/h1,5-14,19-21,25H,15-18,22H2,2-3H3,(H,40,41);1-2H3
InChIKeyIWXROIIBKUIROL-UHFFFAOYSA-N
MW585.71 g/mol
LogP9.76
Rot. Bonds6

About 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane

4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane (PubChem CID 164585656) has the molecular formula C37H38F3NO2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
PubChem CID164585656
Molecular FormulaC37H38F3NO2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
SMILESC#CC(C)(C)CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.CC
InChIInChI=1S/C35H32F3NO2.C2H6/c1-4-34(2,3)22-39-17-15-25(16-18-39)23-5-7-26(8-6-23)32-21-29(33(40)41)20-28-19-27(11-14-31(28)32)24-9-12-30(13-10-24)35(36,37)38;1-2/h1,5-14,19-21,25H,15-18,22H2,2-3H3,(H,40,41);1-2H3
InChIKeyIWXROIIBKUIROL-UHFFFAOYSA-N
XLogP9.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139392093
4-[4-(azetidin-3-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane
CID 164585532
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406770
4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 143812764
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 89174553
4-[4-[(1R,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585652
4-[4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585573
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585602
4-[4-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585343
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-[(1R,5S)-8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 175746760
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The IUPAC name of 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane (CID 164585656) is 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane.
What is the SMILES notation for 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The canonical SMILES for 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane is C#CC(C)(C)CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.CC.
What is the InChIKey of 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
The InChIKey is IWXROIIBKUIROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO2.C2H6/c1-4-34(2,3)22-39-17-15-25(16-18-39)23-5-7-26(8-6-23)32-21-29(33(40)41)20-28-19-27(11-14-31(28)32)24-9-12-30(13-10-24)35(36,37)38;1-2/h1,5-14,19-21,25H,15-18,22H2,2-3H3,(H,40,41);1-2H3.
What are the key properties of 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane?
4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane has a molecular weight of 585.71 g/mol, XLogP of 9.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,2-dimethylbut-3-ynyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid;ethane is sourced from PubChem (CID 164585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).