1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane

C19H29F5N2O — CID 164559867

IUPAC1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(CCCN2CCCC(F)(F)C2)c1=O
InChIInChI=1S/C17H23F5N2O.C2H6/c1-12(2)14-9-13(17(20,21)22)10-24(15(14)25)8-4-7-23-6-3-5-16(18,19)11-23;1-2/h9-10,12H,3-8,11H2,1-2H3;1-2H3
InChIKeySYHCAVVZTRRACF-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.14
Rot. Bonds5

About 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane

1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane (PubChem CID 164559867) has the molecular formula C19H29F5N2O and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane.

Molecular Properties

Compound Name1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
PubChem CID164559867
Molecular FormulaC19H29F5N2O
Molecular Weight396.44 g/mol
Exact Mass396.22
IUPAC Name1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane
SMILESCC.CC(C)c1cc(C(F)(F)F)cn(CCCN2CCCC(F)(F)C2)c1=O
InChIInChI=1S/C17H23F5N2O.C2H6/c1-12(2)14-9-13(17(20,21)22)10-24(15(14)25)8-4-7-23-6-3-5-16(18,19)11-23;1-2/h9-10,12H,3-8,11H2,1-2H3;1-2H3
InChIKeySYHCAVVZTRRACF-UHFFFAOYSA-N
XLogP5.14
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The IUPAC name of 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane (CID 164559867) is 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane.
What is the SMILES notation for 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The canonical SMILES for 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane is CC.CC(C)c1cc(C(F)(F)F)cn(CCCN2CCCC(F)(F)C2)c1=O.
What is the InChIKey of 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
The InChIKey is SYHCAVVZTRRACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5N2O.C2H6/c1-12(2)14-9-13(17(20,21)22)10-24(15(14)25)8-4-7-23-6-3-5-16(18,19)11-23;1-2/h9-10,12H,3-8,11H2,1-2H3;1-2H3.
What are the key properties of 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane?
1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane has a molecular weight of 396.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoropiperidin-1-yl)propyl]-3-propan-2-yl-5-(trifluoromethyl)pyridin-2-one;ethane is sourced from PubChem (CID 164559867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).