4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C29H24F3NO2 — CID 42611190

IUPAC4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
InChIKeyFOECKIWHCOYYFL-UHFFFAOYSA-N
MW475.51 g/mol
LogP7.36
Rot. Bonds4

About 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42611190) has the molecular formula C29H24F3NO2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42611190
Molecular FormulaC29H24F3NO2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
InChIKeyFOECKIWHCOYYFL-UHFFFAOYSA-N
XLogP7.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
PPTN hydrochloride
CID 121513852
4-[4-(4-Hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 42630685
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(4,4-difluoro-1-piperidyl)ethylamino]methyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 60152495
CID 139392013
CID 139392013
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-(3-Azabicyclo[4.1.0]heptan-6-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139406761

Frequently Asked Questions

What is the IUPAC name of 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42611190) is 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is FOECKIWHCOYYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35).
What are the key properties of 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 475.51 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42611190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).