1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

C18H24F2N2O2 — CID 110108488

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H24F2N2O2/c1-13-4-2-3-5-14(13)10-17(24)22-11-15(16(23)12-22)21-8-6-18(19,20)7-9-21/h2-5,15-16,23H,6-12H2,1H3/t15-,16-/m1/s1
InChIKeyPFYVAYKVAMMCPM-HZPDHXFCSA-N
MW338.40 g/mol
LogP1.84
Rot. Bonds3

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 110108488) has the molecular formula C18H24F2N2O2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID110108488
Molecular FormulaC18H24F2N2O2
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C18H24F2N2O2/c1-13-4-2-3-5-14(13)10-17(24)22-11-15(16(23)12-22)21-8-6-18(19,20)7-9-21/h2-5,15-16,23H,6-12H2,1H3/t15-,16-/m1/s1
InChIKeyPFYVAYKVAMMCPM-HZPDHXFCSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (CID 110108488) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is PFYVAYKVAMMCPM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24F2N2O2/c1-13-4-2-3-5-14(13)10-17(24)22-11-15(16(23)12-22)21-8-6-18(19,20)7-9-21/h2-5,15-16,23H,6-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 338.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-methylphenyl)ethanone is sourced from PubChem (CID 110108488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).