2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol

C20H29F2N3OS — CID 169140537

IUPAC2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol
SMILESC[C@H]1C[C@@](C)(c2sc(CC(F)F)cc2CCO)CCN1Cc1nccn1C
InChIInChI=1S/C20H29F2N3OS/c1-14-12-20(2,5-7-25(14)13-18-23-6-8-24(18)3)19-15(4-9-26)10-16(27-19)11-17(21)22/h6,8,10,14,17,26H,4-5,7,9,11-13H2,1-3H3/t14-,20-/m0/s1
InChIKeyQQYYKGXMFWWZGT-XOBRGWDASA-N
MW397.54 g/mol
LogP3.77
Rot. Bonds7

About 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol

2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol (PubChem CID 169140537) has the molecular formula C20H29F2N3OS and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol
PubChem CID169140537
Molecular FormulaC20H29F2N3OS
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol
SMILESC[C@H]1C[C@@](C)(c2sc(CC(F)F)cc2CCO)CCN1Cc1nccn1C
InChIInChI=1S/C20H29F2N3OS/c1-14-12-20(2,5-7-25(14)13-18-23-6-8-24(18)3)19-15(4-9-26)10-16(27-19)11-17(21)22/h6,8,10,14,17,26H,4-5,7,9,11-13H2,1-3H3/t14-,20-/m0/s1
InChIKeyQQYYKGXMFWWZGT-XOBRGWDASA-N
XLogP3.77
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol with MolForge

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Related Compounds

(1-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
CID 56879472
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140382
2-[3-[3-Fluoro-4-[(2-methylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]ethanol
CID 175911266
{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}(2-thienyl)methanol
CID 50964447
7-Imidazol-1-yl-1-(4-methylthiophen-2-yl)heptan-1-ol
CID 18921876
1-Imidazol-1-yl-4-(4-methylthiophen-2-yl)butan-2-ol
CID 20282744
1-Imidazol-1-yl-1-[3-(3-methylbutyl)thiophen-2-yl]propan-2-ol
CID 20572850
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 50952056
1-(5-Tert-butylthiophen-2-yl)-2-(1-methylimidazol-2-yl)ethanol
CID 81638983
(5-Tert-butylthiophen-2-yl)-(1-propylimidazol-2-yl)methanol
CID 81638984
1-(5-Tert-butylthiophen-2-yl)-2-(1-propylimidazol-2-yl)ethanol
CID 81639496
1-(5-Tert-butylthiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 81639498

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol?
The IUPAC name of 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol (CID 169140537) is 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol.
What is the SMILES notation for 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol?
The canonical SMILES for 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol is C[C@H]1C[C@@](C)(c2sc(CC(F)F)cc2CCO)CCN1Cc1nccn1C.
What is the InChIKey of 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol?
The InChIKey is QQYYKGXMFWWZGT-XOBRGWDASA-N. The full InChI is InChI=1S/C20H29F2N3OS/c1-14-12-20(2,5-7-25(14)13-18-23-6-8-24(18)3)19-15(4-9-26)10-16(27-19)11-17(21)22/h6,8,10,14,17,26H,4-5,7,9,11-13H2,1-3H3/t14-,20-/m0/s1.
What are the key properties of 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol?
2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol has a molecular weight of 397.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoroethyl)-2-[(2S,4S)-2,4-dimethyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]thiophen-3-yl]ethanol is sourced from PubChem (CID 169140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).