(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C11H15F3N4O — CID 94020952

IUPAC(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H](C(F)(F)F)C1)n1cncn1
InChIInChI=1S/C11H15F3N4O/c1-8(18-7-15-6-16-18)10(19)17-4-2-3-9(5-17)11(12,13)14/h6-9H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyMUXTXCHRVUHKKO-IUCAKERBSA-N
MW276.26 g/mol
LogP1.64
Rot. Bonds2

About (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one

(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 94020952) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID94020952
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H](C(F)(F)F)C1)n1cncn1
InChIInChI=1S/C11H15F3N4O/c1-8(18-7-15-6-16-18)10(19)17-4-2-3-9(5-17)11(12,13)14/h6-9H,2-5H2,1H3/t8-,9-/m0/s1
InChIKeyMUXTXCHRVUHKKO-IUCAKERBSA-N
XLogP1.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 94020952) is (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@H](C(F)(F)F)C1)n1cncn1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is MUXTXCHRVUHKKO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-8(18-7-15-6-16-18)10(19)17-4-2-3-9(5-17)11(12,13)14/h6-9H,2-5H2,1H3/t8-,9-/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 276.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 94020952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).