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

C32H30F3NO2 — CID 139392135

IUPAC4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H30F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h3-12,18-20,23H,2,13-17H2,1H3,(H,37,38)
InChIKeyNKUIPHUBNFPHOF-UHFFFAOYSA-N
MW517.59 g/mol
LogP8.48
Rot. Bonds6

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

4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139392135) has the molecular formula C32H30F3NO2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139392135
Molecular FormulaC32H30F3NO2
Molecular Weight517.59 g/mol
Exact Mass517.22
IUPAC Name4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H30F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h3-12,18-20,23H,2,13-17H2,1H3,(H,37,38)
InChIKeyNKUIPHUBNFPHOF-UHFFFAOYSA-N
XLogP8.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-((Piperindin-4-yl)-phenyl)-(7-(4-(trifluoromethyl)-phenyl)-2-naphthoic acid
CID 42611190
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
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
CID 139392013
CID 139392013

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139392135) is 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is NKUIPHUBNFPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h3-12,18-20,23H,2,13-17H2,1H3,(H,37,38).
What are the key properties of 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-propylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139392135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).