2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole

C27H25ClF2N2O2S — CID 46908550

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H25ClF2N2O2S/c1-27(2,18-6-12-23(33-3)24(13-18)34-4)25-15-31-26(32(25)21-10-8-19(29)9-11-21)35-16-17-5-7-20(30)14-22(17)28/h5-15H,16H2,1-4H3
InChIKeyVBHSDTXDKWRVOY-UHFFFAOYSA-N
MW515.03 g/mol
LogP7.44
Rot. Bonds8

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (PubChem CID 46908550) has the molecular formula C27H25ClF2N2O2S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
PubChem CID46908550
Molecular FormulaC27H25ClF2N2O2S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H25ClF2N2O2S/c1-27(2,18-6-12-23(33-3)24(13-18)34-4)25-15-31-26(32(25)21-10-8-19(29)9-11-21)35-16-17-5-7-20(30)14-22(17)28/h5-15H,16H2,1-4H3
InChIKeyVBHSDTXDKWRVOY-UHFFFAOYSA-N
XLogP7.44
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]-2-methoxyphenyl]ethanol
CID 70865717
2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908742
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 66741222
1-[2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]phenoxy]-2-methylpropan-2-ol
CID 66740246
2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile
CID 66740000
4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluoro-N-propylbenzamide
CID 91038210
2-[(4-chlorophenyl)methylsulfanyl]-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 150578300
ethylcarbamoyl 4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzenesulfonate
CID 90906638
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
5-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-[3-(diaminomethylideneamino)propyl]benzoic acid
CID 66740947
2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorobenzoyl]amino]ethanesulfonic acid
CID 86662222
1-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]sulfonyl-3-pyrrolidin-1-ylurea
CID 66741079

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (CID 46908550) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is COc1ccc(C(C)(C)c2cnc(SCc3ccc(F)cc3Cl)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The InChIKey is VBHSDTXDKWRVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O2S/c1-27(2,18-6-12-23(33-3)24(13-18)34-4)25-15-31-26(32(25)21-10-8-19(29)9-11-21)35-16-17-5-7-20(30)14-22(17)28/h5-15H,16H2,1-4H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole has a molecular weight of 515.03 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is sourced from PubChem (CID 46908550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).