4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C35H32F3NO2 — CID 139392057

IUPAC4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC#CCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H32F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h1,6-15,21-23,26H,3-5,16-20H2,(H,40,41)
InChIKeyXNUCWDPJVQRZKC-UHFFFAOYSA-N
MW555.64 g/mol
LogP8.87
Rot. Bonds8

About 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 139392057) has the molecular formula C35H32F3NO2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID139392057
Molecular FormulaC35H32F3NO2
Molecular Weight555.64 g/mol
Exact Mass555.24
IUPAC Name4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESC#CCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIInChI=1S/C35H32F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h1,6-15,21-23,26H,3-5,16-20H2,(H,40,41)
InChIKeyXNUCWDPJVQRZKC-UHFFFAOYSA-N
XLogP8.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 139392057) is 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is C#CCCCCN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is XNUCWDPJVQRZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3NO2/c1-2-3-4-5-18-39-19-16-26(17-20-39)24-6-8-27(9-7-24)33-23-30(34(40)41)22-29-21-28(12-15-32(29)33)25-10-13-31(14-11-25)35(36,37)38/h1,6-15,21-23,26H,3-5,16-20H2,(H,40,41).
What are the key properties of 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hex-5-ynylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 139392057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).