[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C28H25BrFN3O — CID 66579603

IUPAC[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C28H25BrFN3O/c29-23-14-25-26(15-24(23)30)33(17-18-12-13-32(16-18)28(34)22-10-11-22)27(31-25)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,14-15,18,22H,10-13,16-17H2/t18-/m0/s1
InChIKeyUHUPYRRXRFAAJK-SFHVURJKSA-N
MW518.43 g/mol
LogP6.53
Rot. Bonds5

About [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 66579603) has the molecular formula C28H25BrFN3O and a molecular weight of 518.43 g/mol. Its IUPAC name is [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID66579603
Molecular FormulaC28H25BrFN3O
Molecular Weight518.43 g/mol
Exact Mass517.12
IUPAC Name[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cc(Br)c(F)cc32)C1
InChIInChI=1S/C28H25BrFN3O/c29-23-14-25-26(15-24(23)30)33(17-18-12-13-32(16-18)28(34)22-10-11-22)27(31-25)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,14-15,18,22H,10-13,16-17H2/t18-/m0/s1
InChIKeyUHUPYRRXRFAAJK-SFHVURJKSA-N
XLogP6.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147673
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 66579603) is [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccccc4)cc3)nc3cc(Br)c(F)cc32)C1.
What is the InChIKey of [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is UHUPYRRXRFAAJK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25BrFN3O/c29-23-14-25-26(15-24(23)30)33(17-18-12-13-32(16-18)28(34)22-10-11-22)27(31-25)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,14-15,18,22H,10-13,16-17H2/t18-/m0/s1.
What are the key properties of [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 518.43 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 66579603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).