2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine

C34H36ClF3N2O — CID 88528373

IUPAC2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
SMILESCCCCCc1ccc(C(Cc2ccc(Cl)nc2)C(Cc2ccc(OCC)cc2)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C34H36ClF3N2O/c1-3-5-6-7-24-8-13-27(14-9-24)30(21-26-12-19-33(35)40-22-26)31(20-25-10-16-29(17-11-25)41-4-2)28-15-18-32(39-23-28)34(36,37)38/h8-19,22-23,30-31H,3-7,20-21H2,1-2H3
InChIKeyVQWSZRLRRLUAEA-UHFFFAOYSA-N
MW581.12 g/mol
LogP9.63
Rot. Bonds13

About 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine

2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine (PubChem CID 88528373) has the molecular formula C34H36ClF3N2O and a molecular weight of 581.12 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
PubChem CID88528373
Molecular FormulaC34H36ClF3N2O
Molecular Weight581.12 g/mol
Exact Mass580.25
IUPAC Name2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine
SMILESCCCCCc1ccc(C(Cc2ccc(Cl)nc2)C(Cc2ccc(OCC)cc2)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C34H36ClF3N2O/c1-3-5-6-7-24-8-13-27(14-9-24)30(21-26-12-19-33(35)40-22-26)31(20-25-10-16-29(17-11-25)41-4-2)28-15-18-32(39-23-28)34(36,37)38/h8-19,22-23,30-31H,3-7,20-21H2,1-2H3
InChIKeyVQWSZRLRRLUAEA-UHFFFAOYSA-N
XLogP9.63
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine?
The IUPAC name of 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine (CID 88528373) is 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine.
What is the SMILES notation for 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine?
The canonical SMILES for 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine is CCCCCc1ccc(C(Cc2ccc(Cl)nc2)C(Cc2ccc(OCC)cc2)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine?
The InChIKey is VQWSZRLRRLUAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N2O/c1-3-5-6-7-24-8-13-27(14-9-24)30(21-26-12-19-33(35)40-22-26)31(20-25-10-16-29(17-11-25)41-4-2)28-15-18-32(39-23-28)34(36,37)38/h8-19,22-23,30-31H,3-7,20-21H2,1-2H3.
What are the key properties of 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine?
2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine has a molecular weight of 581.12 g/mol, XLogP of 9.63, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-ethoxyphenyl)-2-(4-pentylphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]butyl]pyridine is sourced from PubChem (CID 88528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).