5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine

C26H22ClF3N2O2 — CID 142782371

IUPAC5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine
SMILESFC(F)(F)Oc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)c(OCCN2CCCC2)c1
InChIInChI=1S/C26H22ClF3N2O2/c27-22-8-3-19(4-9-22)21-6-11-23(31-18-21)10-5-20-7-12-24(34-26(28,29)30)17-25(20)33-16-15-32-13-1-2-14-32/h3-4,6-9,11-12,17-18H,1-2,13-16H2
InChIKeyAYYSTECRMZZUKG-UHFFFAOYSA-N
MW486.92 g/mol
LogP6.18
Rot. Bonds6

About 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine (PubChem CID 142782371) has the molecular formula C26H22ClF3N2O2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine
PubChem CID142782371
Molecular FormulaC26H22ClF3N2O2
Molecular Weight486.92 g/mol
Exact Mass486.13
IUPAC Name5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine
SMILESFC(F)(F)Oc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)c(OCCN2CCCC2)c1
InChIInChI=1S/C26H22ClF3N2O2/c27-22-8-3-19(4-9-22)21-6-11-23(31-18-21)10-5-20-7-12-24(34-26(28,29)30)17-25(20)33-16-15-32-13-1-2-14-32/h3-4,6-9,11-12,17-18H,1-2,13-16H2
InChIKeyAYYSTECRMZZUKG-UHFFFAOYSA-N
XLogP6.18
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine (CID 142782371) is 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine is FC(F)(F)Oc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)c(OCCN2CCCC2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine?
The InChIKey is AYYSTECRMZZUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O2/c27-22-8-3-19(4-9-22)21-6-11-23(31-18-21)10-5-20-7-12-24(34-26(28,29)30)17-25(20)33-16-15-32-13-1-2-14-32/h3-4,6-9,11-12,17-18H,1-2,13-16H2.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine has a molecular weight of 486.92 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[2-(2-pyrrolidin-1-ylethoxy)-4-(trifluoromethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 142782371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).