1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H19F3N4O — CID 95779636

IUPAC1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C13H19F3N4O/c1-9-17-10(2)20(18-9)11-4-3-7-19(8-11)12(21)5-6-13(14,15)16/h11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyKJEBVDUADPZSPL-LLVKDONJSA-N
MW304.32 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 95779636) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID95779636
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C13H19F3N4O/c1-9-17-10(2)20(18-9)11-4-3-7-19(8-11)12(21)5-6-13(14,15)16/h11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyKJEBVDUADPZSPL-LLVKDONJSA-N
XLogP2.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 95779636) is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one is Cc1nc(C)n([C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is KJEBVDUADPZSPL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-9-17-10(2)20(18-9)11-4-3-7-19(8-11)12(21)5-6-13(14,15)16/h11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 304.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 95779636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).