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

C32H26F3NO2 — CID 139392069

IUPAC4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC#CCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H26F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h1,3-12,18-20,23H,13-17H2,(H,37,38)
InChIKeyNMJVDDAXRNLICZ-UHFFFAOYSA-N
MW513.56 g/mol
LogP7.70
Rot. Bonds5

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

4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139392069) has the molecular formula C32H26F3NO2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139392069
Molecular FormulaC32H26F3NO2
Molecular Weight513.56 g/mol
Exact Mass513.19
IUPAC Name4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC#CCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C32H26F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h1,3-12,18-20,23H,13-17H2,(H,37,38)
InChIKeyNMJVDDAXRNLICZ-UHFFFAOYSA-N
XLogP7.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139392069) is 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is C#CCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is NMJVDDAXRNLICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO2/c1-2-15-36-16-13-23(14-17-36)21-3-5-24(6-4-21)30-20-27(31(37)38)19-26-18-25(9-12-29(26)30)22-7-10-28(11-8-22)32(33,34)35/h1,3-12,18-20,23H,13-17H2,(H,37,38).
What are the key properties of 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 513.56 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-prop-2-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139392069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).