3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one

C24H30F6N2O3 — CID 170112171

IUPAC3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(C(C)(C)CCn2cc(C(F)(F)F)cc(C(C)(C)C)c2=O)c1=O
InChIInChI=1S/C24H30F6N2O3/c1-21(2,3)17-11-15(23(25,26)27)13-31(19(17)33)8-7-22(4,5)18-12-16(24(28,29)30)14-32(20(18)34)9-10-35-6/h11-14H,7-10H2,1-6H3
InChIKeyLZWOTULKXWDTAW-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.36
Rot. Bonds7

About 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one

3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 170112171) has the molecular formula C24H30F6N2O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID170112171
Molecular FormulaC24H30F6N2O3
Molecular Weight508.50 g/mol
Exact Mass508.22
IUPAC Name3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOCCn1cc(C(F)(F)F)cc(C(C)(C)CCn2cc(C(F)(F)F)cc(C(C)(C)C)c2=O)c1=O
InChIInChI=1S/C24H30F6N2O3/c1-21(2,3)17-11-15(23(25,26)27)13-31(19(17)33)8-7-22(4,5)18-12-16(24(28,29)30)14-32(20(18)34)9-10-35-6/h11-14H,7-10H2,1-6H3
InChIKeyLZWOTULKXWDTAW-UHFFFAOYSA-N
XLogP5.36
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one (CID 170112171) is 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one is COCCn1cc(C(F)(F)F)cc(C(C)(C)CCn2cc(C(F)(F)F)cc(C(C)(C)C)c2=O)c1=O.
What is the InChIKey of 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LZWOTULKXWDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N2O3/c1-21(2,3)17-11-15(23(25,26)27)13-31(19(17)33)8-7-22(4,5)18-12-16(24(28,29)30)14-32(20(18)34)9-10-35-6/h11-14H,7-10H2,1-6H3.
What are the key properties of 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one?
3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 508.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-[1-(2-methoxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 170112171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).