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

C32H28F3NO3 — CID 155770279

IUPAC4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H28F3NO3/c1-2-30(37)36-15-13-22(14-16-36)20-3-5-23(6-4-20)29-19-26(31(38)39)18-25-17-24(9-12-28(25)29)21-7-10-27(11-8-21)32(33,34)35/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39)
InChIKeyDCHXCJQULXFMFS-UHFFFAOYSA-N
MW531.57 g/mol
LogP8.01
Rot. Bonds5

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

4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 155770279) has the molecular formula C32H28F3NO3 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID155770279
Molecular FormulaC32H28F3NO3
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H28F3NO3/c1-2-30(37)36-15-13-22(14-16-36)20-3-5-23(6-4-20)29-19-26(31(38)39)18-25-17-24(9-12-28(25)29)21-7-10-27(11-8-21)32(33,34)35/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39)
InChIKeyDCHXCJQULXFMFS-UHFFFAOYSA-N
XLogP8.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 58.01
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
PPTN hydrochloride
CID 121513852
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
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)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 54764958
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 155770279) is 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is DCHXCJQULXFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO3/c1-2-30(37)36-15-13-22(14-16-36)20-3-5-23(6-4-20)29-19-26(31(38)39)18-25-17-24(9-12-28(25)29)21-7-10-27(11-8-21)32(33,34)35/h3-12,17-19,22H,2,13-16H2,1H3,(H,38,39).
What are the key properties of 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 155770279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).