5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine

C22H21ClF2N2O — CID 90440721

IUPAC5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine
SMILESCC(C)(C)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C22H21ClF2N2O/c1-22(2,3)19-8-7-14(12-26-19)9-15-10-18(16-5-4-6-17(23)11-16)20(27-13-15)28-21(24)25/h4-8,10-13,21H,9H2,1-3H3
InChIKeyGSWVYKJPJJJHOY-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.29
Rot. Bonds5

About 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine

5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine (PubChem CID 90440721) has the molecular formula C22H21ClF2N2O and a molecular weight of 402.87 g/mol. Its IUPAC name is 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine.

Molecular Properties

Compound Name5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine
PubChem CID90440721
Molecular FormulaC22H21ClF2N2O
Molecular Weight402.87 g/mol
Exact Mass402.13
IUPAC Name5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine
SMILESCC(C)(C)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C22H21ClF2N2O/c1-22(2,3)19-8-7-14(12-26-19)9-15-10-18(16-5-4-6-17(23)11-16)20(27-13-15)28-21(24)25/h4-8,10-13,21H,9H2,1-3H3
InChIKeyGSWVYKJPJJJHOY-UHFFFAOYSA-N
XLogP6.29
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine?
The IUPAC name of 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine (CID 90440721) is 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine.
What is the SMILES notation for 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine?
The canonical SMILES for 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine is CC(C)(C)c1ccc(Cc2cnc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.
What is the InChIKey of 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine?
The InChIKey is GSWVYKJPJJJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O/c1-22(2,3)19-8-7-14(12-26-19)9-15-10-18(16-5-4-6-17(23)11-16)20(27-13-15)28-21(24)25/h4-8,10-13,21H,9H2,1-3H3.
What are the key properties of 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine?
5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine has a molecular weight of 402.87 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-tert-butyl-3-pyridinyl)methyl]-3-(3-chlorophenyl)-2-(difluoromethoxy)pyridine is sourced from PubChem (CID 90440721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).