1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

C15H21F3N4O — CID 72850499

IUPAC1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESO=C1CCCCN1CCc1nc(CC2CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)10-22-13(19-12(20-22)9-11-4-5-11)6-8-21-7-2-1-3-14(21)23/h11H,1-10H2
InChIKeyPCTSJKUTPHLIHC-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.35
Rot. Bonds6

About 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (PubChem CID 72850499) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
PubChem CID72850499
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESO=C1CCCCN1CCc1nc(CC2CC2)nn1CC(F)(F)F
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)10-22-13(19-12(20-22)9-11-4-5-11)6-8-21-7-2-1-3-14(21)23/h11H,1-10H2
InChIKeyPCTSJKUTPHLIHC-UHFFFAOYSA-N
XLogP2.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (CID 72850499) is 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is O=C1CCCCN1CCc1nc(CC2CC2)nn1CC(F)(F)F.
What is the InChIKey of 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The InChIKey is PCTSJKUTPHLIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)10-22-13(19-12(20-22)9-11-4-5-11)6-8-21-7-2-1-3-14(21)23/h11H,1-10H2.
What are the key properties of 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one has a molecular weight of 330.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 72850499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).