1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol

C42H38Br2Cl2F2N6O6S2 — CID 145165884

IUPAC1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol
SMILESCC1CC(O)CCN1S(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)c(-c2cc(Cl)c(S(=O)(=O)N3CC(C(C)(C)O)C3)cc2-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)cc1Cl
InChIInChI=1S/C42H38Br2Cl2F2N6O6S2/c1-21-10-25(55)8-9-54(21)62(59,60)39-16-29(41-50-18-37(52-41)23-5-7-31(44)35(48)12-23)27(14-33(39)46)26-13-32(45)38(61(57,58)53-19-24(20-53)42(2,3)56)15-28(26)40-49-17-36(51-40)22-4-6-30(43)34(47)11-22/h4-7,11-18,21,24-25,55-56H,8-10,19-20H2,1-3H3,(H,49,51)(H,50,52)
InChIKeyCUHMVRSGPVJESD-UHFFFAOYSA-N
MW1055.65 g/mol
LogP9.50
Rot. Bonds10

About 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol

1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol (PubChem CID 145165884) has the molecular formula C42H38Br2Cl2F2N6O6S2 and a molecular weight of 1055.65 g/mol. Its IUPAC name is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol
PubChem CID145165884
Molecular FormulaC42H38Br2Cl2F2N6O6S2
Molecular Weight1055.65 g/mol
Exact Mass1052.00
IUPAC Name1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol
SMILESCC1CC(O)CCN1S(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)c(-c2cc(Cl)c(S(=O)(=O)N3CC(C(C)(C)O)C3)cc2-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)cc1Cl
InChIInChI=1S/C42H38Br2Cl2F2N6O6S2/c1-21-10-25(55)8-9-54(21)62(59,60)39-16-29(41-50-18-37(52-41)23-5-7-31(44)35(48)12-23)27(14-33(39)46)26-13-32(45)38(61(57,58)53-19-24(20-53)42(2,3)56)15-28(26)40-49-17-36(51-40)22-4-6-30(43)34(47)11-22/h4-7,11-18,21,24-25,55-56H,8-10,19-20H2,1-3H3,(H,49,51)(H,50,52)
InChIKeyCUHMVRSGPVJESD-UHFFFAOYSA-N
XLogP9.50
TPSA172.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.65
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol?
The IUPAC name of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol (CID 145165884) is 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol.
What is the SMILES notation for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol?
The canonical SMILES for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol is CC1CC(O)CCN1S(=O)(=O)c1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)c(-c2cc(Cl)c(S(=O)(=O)N3CC(C(C)(C)O)C3)cc2-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)cc1Cl.
What is the InChIKey of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol?
The InChIKey is CUHMVRSGPVJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Br2Cl2F2N6O6S2/c1-21-10-25(55)8-9-54(21)62(59,60)39-16-29(41-50-18-37(52-41)23-5-7-31(44)35(48)12-23)27(14-33(39)46)26-13-32(45)38(61(57,58)53-19-24(20-53)42(2,3)56)15-28(26)40-49-17-36(51-40)22-4-6-30(43)34(47)11-22/h4-7,11-18,21,24-25,55-56H,8-10,19-20H2,1-3H3,(H,49,51)(H,50,52).
What are the key properties of 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol?
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol has a molecular weight of 1055.65 g/mol, XLogP of 9.50, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-4-[2-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-5-chloro-4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]sulfonylphenyl]-2-chlorophenyl]sulfonyl-2-methylpiperidin-4-ol is sourced from PubChem (CID 145165884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).