2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol

C21H23F2N3OS — CID 22130658

IUPAC2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol
SMILESCC(C)c1nc(CCO)n(Cc2ccc(N)cc2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N3OS/c1-13(2)20-21(28-18-10-15(22)9-16(23)11-18)26(19(25-20)7-8-27)12-14-3-5-17(24)6-4-14/h3-6,9-11,13,27H,7-8,12,24H2,1-2H3
InChIKeyHHFMIKXLXPLPIR-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.60
Rot. Bonds7

About 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol

2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol (PubChem CID 22130658) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol
PubChem CID22130658
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol
SMILESCC(C)c1nc(CCO)n(Cc2ccc(N)cc2)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C21H23F2N3OS/c1-13(2)20-21(28-18-10-15(22)9-16(23)11-18)26(19(25-20)7-8-27)12-14-3-5-17(24)6-4-14/h3-6,9-11,13,27H,7-8,12,24H2,1-2H3
InChIKeyHHFMIKXLXPLPIR-UHFFFAOYSA-N
XLogP4.60
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethanamine
CID 22130296
5-[[5-(3,5-difluorophenyl)sulfanyl-2-(hydroxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]-1H-pyridin-2-one
CID 22130433
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]-N-methylmethanamine
CID 54158729
3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
CID 22130311
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130221
3-[5-(3,5-difluorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazol-2-yl]propanoic acid
CID 67559608
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethanol
CID 22130167
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]-N,N-dimethylmethanamine
CID 139729918
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
2-[5-(3,5-dimethylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl carbamate
CID 22130718
5-(3,5-difluorophenyl)sulfanyl-1-ethyl-2-methyl-4-propan-2-ylimidazole;methanamine
CID 22130397
[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methyl carbamate
CID 22130587

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol?
The IUPAC name of 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol (CID 22130658) is 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol?
The canonical SMILES for 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol is CC(C)c1nc(CCO)n(Cc2ccc(N)cc2)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol?
The InChIKey is HHFMIKXLXPLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-13(2)20-21(28-18-10-15(22)9-16(23)11-18)26(19(25-20)7-8-27)12-14-3-5-17(24)6-4-14/h3-6,9-11,13,27H,7-8,12,24H2,1-2H3.
What are the key properties of 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol?
2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol has a molecular weight of 403.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminophenyl)methyl]-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]ethanol is sourced from PubChem (CID 22130658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).