1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H25F3N2O2 — CID 86961343

IUPAC1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)C1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)13-5-4-9-22(10-8-13)16(25)12-23-11-14(18(19,20)21)6-7-15(23)24/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyVRRUCIRWLCZVRP-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.54
Rot. Bonds2

About 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 86961343) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID86961343
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)C1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)13-5-4-9-22(10-8-13)16(25)12-23-11-14(18(19,20)21)6-7-15(23)24/h6-7,11,13H,4-5,8-10,12H2,1-3H3
InChIKeyVRRUCIRWLCZVRP-UHFFFAOYSA-N
XLogP3.54
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 86961343) is 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CC(C)(C)C1CCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is VRRUCIRWLCZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,3)13-5-4-9-22(10-8-13)16(25)12-23-11-14(18(19,20)21)6-7-15(23)24/h6-7,11,13H,4-5,8-10,12H2,1-3H3.
What are the key properties of 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 358.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 86961343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).