1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

C15H23F2N5O2 — CID 110108512

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1)n1cncn1
InChIInChI=1S/C15H23F2N5O2/c1-14(2,22-10-18-9-19-22)13(24)21-7-11(12(23)8-21)20-5-3-15(16,17)4-6-20/h9-12,23H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyHBEFZHJAGABBCD-VXGBXAGGSA-N
MW343.38 g/mol
LogP0.32
Rot. Bonds3

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 110108512) has the molecular formula C15H23F2N5O2 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID110108512
Molecular FormulaC15H23F2N5O2
Molecular Weight343.38 g/mol
Exact Mass343.18
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1)n1cncn1
InChIInChI=1S/C15H23F2N5O2/c1-14(2,22-10-18-9-19-22)13(24)21-7-11(12(23)8-21)20-5-3-15(16,17)4-6-20/h9-12,23H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyHBEFZHJAGABBCD-VXGBXAGGSA-N
XLogP0.32
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 110108512) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C)(C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1)n1cncn1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is HBEFZHJAGABBCD-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23F2N5O2/c1-14(2,22-10-18-9-19-22)13(24)21-7-11(12(23)8-21)20-5-3-15(16,17)4-6-20/h9-12,23H,3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 343.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 110108512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).