(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C14H17F3N6O — CID 96514318

IUPAC(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1)n1cncn1
InChIInChI=1S/C14H17F3N6O/c1-9(23-8-18-7-19-23)13(24)22-4-2-3-10(6-22)11-5-12(21-20-11)14(15,16)17/h5,7-10H,2-4,6H2,1H3,(H,20,21)/t9-,10+/m0/s1
InChIKeyWBZFFYTXWKAMJL-VHSXEESVSA-N
MW342.33 g/mol
LogP1.99
Rot. Bonds3

About (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 96514318) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID96514318
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1)n1cncn1
InChIInChI=1S/C14H17F3N6O/c1-9(23-8-18-7-19-23)13(24)22-4-2-3-10(6-22)11-5-12(21-20-11)14(15,16)17/h5,7-10H,2-4,6H2,1H3,(H,20,21)/t9-,10+/m0/s1
InChIKeyWBZFFYTXWKAMJL-VHSXEESVSA-N
XLogP1.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 96514318) is (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1)n1cncn1.
What is the InChIKey of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is WBZFFYTXWKAMJL-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9(23-8-18-7-19-23)13(24)22-4-2-3-10(6-22)11-5-12(21-20-11)14(15,16)17/h5,7-10H,2-4,6H2,1H3,(H,20,21)/t9-,10+/m0/s1.
What are the key properties of (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
(2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 342.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,4-triazol-1-yl)-1-[(3R)-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 96514318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).