[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone

C15H22F2N4O2 — CID 110108484

IUPAC[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cn1
InChIInChI=1S/C15H22F2N4O2/c1-2-21-8-11(7-18-21)14(23)20-9-12(13(22)10-20)19-5-3-15(16,17)4-6-19/h7-8,12-13,22H,2-6,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyLXSWJVKZOMKTPX-CHWSQXEVSA-N
MW328.36 g/mol
LogP0.82
Rot. Bonds3

About [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone

[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 110108484) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID110108484
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cn1
InChIInChI=1S/C15H22F2N4O2/c1-2-21-8-11(7-18-21)14(23)20-9-12(13(22)10-20)19-5-3-15(16,17)4-6-19/h7-8,12-13,22H,2-6,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyLXSWJVKZOMKTPX-CHWSQXEVSA-N
XLogP0.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,1-Dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 132059793
N,1-Dimethyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 132059820
{(3R*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 72861792
[(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol
CID 72898423
4-[4,4-Difluoro-2-(methoxymethyl)pyrrolidin-1-YL]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
CID 124051021
1-[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 124051132
N,1-dimethyl-N-[3-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 132059792
N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 132059795
N,1-dimethyl-N-[(3R,4S)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 132059796
N,1-dimethyl-N-[(3S,4R)-3-methyl-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 132059821
N,1-dimethyl-N-[3-methyl-1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 132078376
N-[(3R,4S)-1-(2-fluoro-2-hydroxypropanoyl)-3-methylpiperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 132078790

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone (CID 110108484) is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cn1.
What is the InChIKey of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is LXSWJVKZOMKTPX-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c1-2-21-8-11(7-18-21)14(23)20-9-12(13(22)10-20)19-5-3-15(16,17)4-6-19/h7-8,12-13,22H,2-6,9-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone?
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 328.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 110108484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).