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

C31H26F3NO3 — CID 155770281

IUPAC4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
InChIKeyAFRXCTUPOJKNDG-UHFFFAOYSA-N
MW517.55 g/mol
LogP7.62
Rot. Bonds4

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

4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 155770281) has the molecular formula C31H26F3NO3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID155770281
Molecular FormulaC31H26F3NO3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38)
InChIKeyAFRXCTUPOJKNDG-UHFFFAOYSA-N
XLogP7.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 155770281) is 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CC(=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-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is AFRXCTUPOJKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-19(36)35-14-12-22(13-15-35)20-2-4-23(5-3-20)29-18-26(30(37)38)17-25-16-24(8-11-28(25)29)21-6-9-27(10-7-21)31(32,33)34/h2-11,16-18,22H,12-15H2,1H3,(H,37,38).
What are the key properties of 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 517.55 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 155770281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).