1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C30H26F3NO2 — CID 155561056

IUPAC1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C30H26F3NO2/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36)
InChIKeyMDSNOUPPFQBVBS-UHFFFAOYSA-N
MW489.54 g/mol
LogP7.67
Rot. Bonds4

About 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 155561056) has the molecular formula C30H26F3NO2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID155561056
Molecular FormulaC30H26F3NO2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C30H26F3NO2/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36)
InChIKeyMDSNOUPPFQBVBS-UHFFFAOYSA-N
XLogP7.67
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 ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 155561056) is 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is MDSNOUPPFQBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO2/c1-18-26-16-23(20-6-9-24(10-7-20)30(31,32)33)8-11-25(26)28(17-27(18)29(35)36)22-4-2-19(3-5-22)21-12-14-34-15-13-21/h2-11,16-17,21,34H,12-15H2,1H3,(H,35,36).
What are the key properties of 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 489.54 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-piperidin-4-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 155561056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).