4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C37H38F3NO2 — CID 139406770

IUPAC4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC=CC(C)CCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C37H38F3NO2/c1-3-25(2)6-4-5-19-41-20-17-28(18-21-41)26-7-9-29(10-8-26)35-24-32(36(42)43)23-31-22-30(13-16-34(31)35)27-11-14-33(15-12-27)37(38,39)40/h3,7-16,22-25,28H,1,4-6,17-21H2,2H3,(H,42,43)
InChIKeyYBSOIBMOMQQTLH-UHFFFAOYSA-N
MW585.71 g/mol
LogP10.06
Rot. Bonds10

About 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139406770) has the molecular formula C37H38F3NO2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139406770
Molecular FormulaC37H38F3NO2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC=CC(C)CCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C37H38F3NO2/c1-3-25(2)6-4-5-19-41-20-17-28(18-21-41)26-7-9-29(10-8-26)35-24-32(36(42)43)23-31-22-30(13-16-34(31)35)27-11-14-33(15-12-27)37(38,39)40/h3,7-16,22-25,28H,1,4-6,17-21H2,2H3,(H,42,43)
InChIKeyYBSOIBMOMQQTLH-UHFFFAOYSA-N
XLogP10.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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
[2-(dimethylamino)-2-oxoethyl] 4-[4-(1-formylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 89174553
4-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 143812764
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-(2,3,6,7-tetrahydro-1H-azepin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585343
4-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585602
4-[4-(6-hydroxy-2-azaspiro[3.3]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585626
4-[4-(1,2,3,4,7,8-hexahydroazocin-5-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 172684313
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-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocan-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585573

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139406770) is 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is C=CC(C)CCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is YBSOIBMOMQQTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3NO2/c1-3-25(2)6-4-5-19-41-20-17-28(18-21-41)26-7-9-29(10-8-26)35-24-32(36(42)43)23-31-22-30(13-16-34(31)35)27-11-14-33(15-12-27)37(38,39)40/h3,7-16,22-25,28H,1,4-6,17-21H2,2H3,(H,42,43).
What are the key properties of 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-methylhept-6-enyl)piperidin-4-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139406770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).