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

C27H24Cl2F2N2O2S — CID 66740637

IUPAC4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2c(Cl)nc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24Cl2F2N2O2S/c1-27(2,16-8-13-22(34-3)23(14-16)35-4)24-25(29)32-26(33(24)18-11-9-17(30)10-12-18)36-15-19-20(28)6-5-7-21(19)31/h5-14H,15H2,1-4H3
InChIKeyVURMGVBXRXREKH-UHFFFAOYSA-N
MW549.47 g/mol
LogP8.09
Rot. Bonds8

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

4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (PubChem CID 66740637) has the molecular formula C27H24Cl2F2N2O2S and a molecular weight of 549.47 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
PubChem CID66740637
Molecular FormulaC27H24Cl2F2N2O2S
Molecular Weight549.47 g/mol
Exact Mass548.09
IUPAC Name4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
SMILESCOc1ccc(C(C)(C)c2c(Cl)nc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C27H24Cl2F2N2O2S/c1-27(2,16-8-13-22(34-3)23(14-16)35-4)24-25(29)32-26(33(24)18-11-9-17(30)10-12-18)36-15-19-20(28)6-5-7-21(19)31/h5-14H,15H2,1-4H3
InChIKeyVURMGVBXRXREKH-UHFFFAOYSA-N
XLogP8.09
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazole
CID 118464813
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-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole
CID 46908550
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-7-(4-methoxy-3-methylphenyl)-4,5,6,7-tetrahydrobenzimidazole
CID 126503139
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563289
5-[2-chloro-4-[[4-chloro-5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]-4H-triazole
CID 160574831
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464746
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-7-(fluoromethyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-benzimidazole
CID 118464749
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
tert-butyl-[3-[3-chloro-5-fluoro-4-[[5-[2-(4-fluoro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenoxy]propoxy]-dimethylsilane
CID 66740288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The IUPAC name of 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole (CID 66740637) is 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole.
What is the SMILES notation for 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The canonical SMILES for 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is COc1ccc(C(C)(C)c2c(Cl)nc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
The InChIKey is VURMGVBXRXREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O2S/c1-27(2,16-8-13-22(34-3)23(14-16)35-4)24-25(29)32-26(33(24)18-11-9-17(30)10-12-18)36-15-19-20(28)6-5-7-21(19)31/h5-14H,15H2,1-4H3.
What are the key properties of 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole?
4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole has a molecular weight of 549.47 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazole is sourced from PubChem (CID 66740637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).