[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C15H20F2N2O2S — CID 110108505

IUPAC[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H20F2N2O2S/c1-10-2-7-22-13(10)14(21)19-8-11(12(20)9-19)18-5-3-15(16,17)4-6-18/h2,7,11-12,20H,3-6,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyJQOARLZRHWNHOI-VXGBXAGGSA-N
MW330.40 g/mol
LogP1.97
Rot. Bonds2

About [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 110108505) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID110108505
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H20F2N2O2S/c1-10-2-7-22-13(10)14(21)19-8-11(12(20)9-19)18-5-3-15(16,17)4-6-18/h2,7,11-12,20H,3-6,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyJQOARLZRHWNHOI-VXGBXAGGSA-N
XLogP1.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-Ethylthiophene-2-carbonyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 51099293
(3-Cyclopropylthiophen-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53617249
(3-Ethylthiophen-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 53619016
[4-(2-Hydroxybutyl)piperazin-1-yl]-(3-propan-2-ylthiophen-2-yl)methanone
CID 53620365
(3-Ethylthiophen-2-yl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 53622381
(3-Ethylthiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779929
(3-Cyclopropylthiophen-2-yl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779936
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone
CID 97508947
[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110108650
1-[4-Fluoro-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine
CID 110875928
[3-(Dimethylamino)-1-(thiophene-2-carbonyl)piperidin-4-YL]methanol
CID 110197492
(2S,4R)-N-cyclohexyl-4-hydroxy-1-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-2-carboxamide
CID 110197283

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 110108505) is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is JQOARLZRHWNHOI-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c1-10-2-7-22-13(10)14(21)19-8-11(12(20)9-19)18-5-3-15(16,17)4-6-18/h2,7,11-12,20H,3-6,8-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 330.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110108505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).