4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C35H36F3NO2 — CID 139392365

IUPAC4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H36F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h6-15,21-23,26H,2-5,16-20H2,1H3,(H,40,41)
InChIKeyBHWOBTWJFNXABI-UHFFFAOYSA-N
MW559.67 g/mol
LogP9.65
Rot. Bonds9

About 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139392365) has the molecular formula C35H36F3NO2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139392365
Molecular FormulaC35H36F3NO2
Molecular Weight559.67 g/mol
Exact Mass559.27
IUPAC Name4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H36F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h6-15,21-23,26H,2-5,16-20H2,1H3,(H,40,41)
InChIKeyBHWOBTWJFNXABI-UHFFFAOYSA-N
XLogP9.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((Piperindin-4-yl)-phenyl)-(7-(4-(trifluoromethyl)-phenyl)-2-naphthoic acid
CID 42611190
CID 163322040
CID 163322040
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262236
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262243
6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262817
6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262915
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262951
PPTN hydrochloride
CID 121513852
4-[4-[4-[Hydroxy(diphenyl)methyl]-1-piperidinyl]butyl]benzoic acid
CID 10456093
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139392365) is 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CCCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is BHWOBTWJFNXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h6-15,21-23,26H,2-5,16-20H2,1H3,(H,40,41).
What are the key properties of 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 559.67 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hexylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139392365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).