1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone

C26H28Cl2FN3OS — CID 66740154

IUPAC1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28Cl2FN3OS/c1-17(33)31-12-10-18(11-13-31)16-34-25-30-15-24(32(25)21-7-5-20(29)6-8-21)26(2,3)19-4-9-22(27)23(28)14-19/h4-9,14-15,18H,10-13,16H2,1-3H3
InChIKeyVBWMQLGPUZINCJ-UHFFFAOYSA-N
MW520.50 g/mol
LogP6.99
Rot. Bonds6

About 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone

1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 66740154) has the molecular formula C26H28Cl2FN3OS and a molecular weight of 520.50 g/mol. Its IUPAC name is 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID66740154
Molecular FormulaC26H28Cl2FN3OS
Molecular Weight520.50 g/mol
Exact Mass519.13
IUPAC Name1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28Cl2FN3OS/c1-17(33)31-12-10-18(11-13-31)16-34-25-30-15-24(32(25)21-7-5-20(29)6-8-21)26(2,3)19-4-9-22(27)23(28)14-19/h4-9,14-15,18H,10-13,16H2,1-3H3
InChIKeyVBWMQLGPUZINCJ-UHFFFAOYSA-N
XLogP6.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 68790346
5-[3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidin-1-yl]-4H-triazole
CID 159680588
2-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]benzamide
CID 66741170
4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-hydroxybenzamide
CID 87131643
2-[(4-chlorophenyl)methylsulfanyl]-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 150578300
2-[2-chloro-5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]propan-2-ol
CID 66740792
2-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenoxy]-2-methylpropanoic acid
CID 66740131
[1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium
CID 53252222
1-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66740365
5-[2-(3,4-dichlorophenyl)propan-2-yl]-1,2-bis(4-fluorophenyl)imidazole
CID 66739956
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66741222
5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole-2-sulfonamide
CID 70865681

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone (CID 66740154) is 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is VBWMQLGPUZINCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN3OS/c1-17(33)31-12-10-18(11-13-31)16-34-25-30-15-24(32(25)21-7-5-20(29)6-8-21)26(2,3)19-4-9-22(27)23(28)14-19/h4-9,14-15,18H,10-13,16H2,1-3H3.
What are the key properties of 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone?
1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 520.50 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66740154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).