3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one

C31H30BrFN4O5 — CID 91080539

IUPAC3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one
SMILESCc1[nH]c([C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OC(CO)CO)cc3)[nH]c2=O)nc1-c1ccc(Br)cc1F
InChIInChI=1S/C31H30BrFN4O5/c1-17(19-6-4-3-5-7-19)28(29-34-18(2)26(35-29)24-13-10-21(32)14-25(24)33)37-30(40)27(36-31(37)41)20-8-11-22(12-9-20)42-23(15-38)16-39/h3-14,17,23,28,38-40H,15-16H2,1-2H3,(H,34,35)(H,36,41)/t17-,28-/m0/s1
InChIKeyMVZVPXZHPXRRLI-HPGBDJQBSA-N
MW637.51 g/mol
LogP5.27
Rot. Bonds10

About 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one

3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one (PubChem CID 91080539) has the molecular formula C31H30BrFN4O5 and a molecular weight of 637.51 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one
PubChem CID91080539
Molecular FormulaC31H30BrFN4O5
Molecular Weight637.51 g/mol
Exact Mass636.14
IUPAC Name3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one
SMILESCc1[nH]c([C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OC(CO)CO)cc3)[nH]c2=O)nc1-c1ccc(Br)cc1F
InChIInChI=1S/C31H30BrFN4O5/c1-17(19-6-4-3-5-7-19)28(29-34-18(2)26(35-29)24-13-10-21(32)14-25(24)33)37-30(40)27(36-31(37)41)20-8-11-22(12-9-20)42-23(15-38)16-39/h3-14,17,23,28,38-40H,15-16H2,1-2H3,(H,34,35)(H,36,41)/t17-,28-/m0/s1
InChIKeyMVZVPXZHPXRRLI-HPGBDJQBSA-N
XLogP5.27
TPSA136.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.51
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one?
The IUPAC name of 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one (CID 91080539) is 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one.
What is the SMILES notation for 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one?
The canonical SMILES for 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one is Cc1[nH]c([C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OC(CO)CO)cc3)[nH]c2=O)nc1-c1ccc(Br)cc1F.
What is the InChIKey of 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one?
The InChIKey is MVZVPXZHPXRRLI-HPGBDJQBSA-N. The full InChI is InChI=1S/C31H30BrFN4O5/c1-17(19-6-4-3-5-7-19)28(29-34-18(2)26(35-29)24-13-10-21(32)14-25(24)33)37-30(40)27(36-31(37)41)20-8-11-22(12-9-20)42-23(15-38)16-39/h3-14,17,23,28,38-40H,15-16H2,1-2H3,(H,34,35)(H,36,41)/t17-,28-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one?
3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one has a molecular weight of 637.51 g/mol, XLogP of 5.27, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[4-(4-bromo-2-fluorophenyl)-5-methyl-1H-imidazol-2-yl]-2-phenylpropyl]-5-[4-(1,3-dihydroxypropan-2-yloxy)phenyl]-4-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 91080539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).