2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole

C27H25ClF2N2O2S — CID 66739980

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H25ClF2N2O2S/c1-27(2,17-8-13-23(33-3)24(14-17)34-4)25-15-31-26(32(25)19-11-9-18(29)10-12-19)35-16-20-21(28)6-5-7-22(20)30/h5-15H,16H2,1-4H3
InChIKeyNGCFQZZMKMQQAL-UHFFFAOYSA-N
MW515.03 g/mol
LogP7.44
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (PubChem CID 66739980) has the molecular formula C27H25ClF2N2O2S and a molecular weight of 515.03 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
PubChem CID66739980
Molecular FormulaC27H25ClF2N2O2S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H25ClF2N2O2S/c1-27(2,17-8-13-23(33-3)24(14-17)34-4)25-15-31-26(32(25)19-11-9-18(29)10-12-19)35-16-20-21(28)6-5-7-22(20)30/h5-15H,16H2,1-4H3
InChIKeyNGCFQZZMKMQQAL-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

2-[[2-[4-(1H-Imidazol-1-yl)phenoxy]ethyl]thio]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-1H-imidazole
CID 89501446
2-[2-[(2-Chloro-6-fluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501409
3-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxymethyl]benzonitrile
CID 89501422
4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]benzonitrile
CID 89501429
2-[2-[(2,6-Difluorophenyl)methoxy]ethylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 89501434
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-[2-(4-pyrrol-1-ylphenoxy)ethylsulfanyl]imidazole
CID 89501494
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-(2-fluoro-4-imidazol-1-ylphenoxy)ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501594
1-[4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,2,4-triazole
CID 89501608
4-[2-[5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfonylethoxymethyl]benzonitrile
CID 89501618
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-[2-[4-(2-methylimidazol-1-yl)phenoxy]ethylsulfanyl]imidazole
CID 89501666
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)-2-(2-phenoxyethylsulfanyl)imidazole
CID 89501780
5-[2-(3,4-Dimethoxyphenyl)propan-2-yl]-2-[2-[2-fluoro-4-(2-methylimidazol-1-yl)phenoxy]ethylsulfanyl]-1-(4-fluorophenyl)imidazole
CID 89501844

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (CID 66739980) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is COc1ccc(C(C)(C)c2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The InChIKey is NGCFQZZMKMQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O2S/c1-27(2,17-8-13-23(33-3)24(14-17)34-4)25-15-31-26(32(25)19-11-9-18(29)10-12-19)35-16-20-21(28)6-5-7-22(20)30/h5-15H,16H2,1-4H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
2-[(2-chloro-6-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-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is sourced from PubChem (CID 66739980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).