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

C30H26F3NO2 — CID 164585457

IUPAC4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC1CC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCN1
InChIInChI=1S/C30H26F3NO2/c1-18-14-23(12-13-34-18)19-2-4-21(5-3-19)28-17-25(29(35)36)16-24-15-22(8-11-27(24)28)20-6-9-26(10-7-20)30(31,32)33/h2-11,15-18,23,34H,12-14H2,1H3,(H,35,36)
InChIKeyFBKNBJADEALZJU-UHFFFAOYSA-N
MW489.54 g/mol
LogP7.75
Rot. Bonds4

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

4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 164585457) has the molecular formula C30H26F3NO2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID164585457
Molecular FormulaC30H26F3NO2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCC1CC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCN1
InChIInChI=1S/C30H26F3NO2/c1-18-14-23(12-13-34-18)19-2-4-21(5-3-19)28-17-25(29(35)36)16-24-15-22(8-11-27(24)28)20-6-9-26(10-7-20)30(31,32)33/h2-11,15-18,23,34H,12-14H2,1H3,(H,35,36)
InChIKeyFBKNBJADEALZJU-UHFFFAOYSA-N
XLogP7.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 164585457) is 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is CC1CC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCN1.
What is the InChIKey of 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is FBKNBJADEALZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO2/c1-18-14-23(12-13-34-18)19-2-4-21(5-3-19)28-17-25(29(35)36)16-24-15-22(8-11-27(24)28)20-6-9-26(10-7-20)30(31,32)33/h2-11,15-18,23,34H,12-14H2,1H3,(H,35,36).
What are the key properties of 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 489.54 g/mol, XLogP of 7.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 164585457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).