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

C29H24F3NO3 — CID 42630685

IUPAC4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3(O)CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C29H24F3NO3/c30-29(31,32)24-8-1-18(2-9-24)20-5-10-25-21(15-20)16-22(27(34)35)17-26(25)19-3-6-23(7-4-19)28(36)11-13-33-14-12-28/h1-10,15-17,33,36H,11-14H2,(H,34,35)
InChIKeyKUYQFQSOXLDBGT-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.46
Rot. Bonds4

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

4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630685) has the molecular formula C29H24F3NO3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630685
Molecular FormulaC29H24F3NO3
Molecular Weight491.51 g/mol
Exact Mass491.17
IUPAC Name4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C3(O)CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C29H24F3NO3/c30-29(31,32)24-8-1-18(2-9-24)20-5-10-25-21(15-20)16-22(27(34)35)17-26(25)19-3-6-23(7-4-19)28(36)11-13-33-14-12-28/h1-10,15-17,33,36H,11-14H2,(H,34,35)
InChIKeyKUYQFQSOXLDBGT-UHFFFAOYSA-N
XLogP6.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42630685) is 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(C3(O)CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is KUYQFQSOXLDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO3/c30-29(31,32)24-8-1-18(2-9-24)20-5-10-25-21(15-20)16-22(27(34)35)17-26(25)19-3-6-23(7-4-19)28(36)11-13-33-14-12-28/h1-10,15-17,33,36H,11-14H2,(H,34,35).
What are the key properties of 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 491.51 g/mol, XLogP of 6.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).