3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C15H19F3N6O — CID 97207954

IUPAC3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-22-12(9-23-6-4-19-10-23)20-21-14(22)11-3-2-5-24(8-11)13(25)7-15(16,17)18/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1
InChIKeyAXPVAFOUSCQMEO-LLVKDONJSA-N
MW356.35 g/mol
LogP1.72
Rot. Bonds4

About 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 97207954) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID97207954
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-22-12(9-23-6-4-19-10-23)20-21-14(22)11-3-2-5-24(8-11)13(25)7-15(16,17)18/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1
InChIKeyAXPVAFOUSCQMEO-LLVKDONJSA-N
XLogP1.72
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 97207954) is 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is AXPVAFOUSCQMEO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-22-12(9-23-6-4-19-10-23)20-21-14(22)11-3-2-5-24(8-11)13(25)7-15(16,17)18/h4,6,10-11H,2-3,5,7-9H2,1H3/t11-/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 356.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97207954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).