cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C29H25F4N3O — CID 66579861

IUPACcyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3c(C(F)(F)F)cccc32)C1
InChIInChI=1S/C29H25F4N3O/c30-23-12-10-20(11-13-23)19-4-6-21(7-5-19)27-34-26-24(29(31,32)33)2-1-3-25(26)36(27)17-18-14-15-35(16-18)28(37)22-8-9-22/h1-7,10-13,18,22H,8-9,14-17H2/t18-/m1/s1
InChIKeyRWMQVBXBCHQPBN-GOSISDBHSA-N
MW507.53 g/mol
LogP6.79
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579861) has the molecular formula C29H25F4N3O and a molecular weight of 507.53 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579861
Molecular FormulaC29H25F4N3O
Molecular Weight507.53 g/mol
Exact Mass507.19
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3c(C(F)(F)F)cccc32)C1
InChIInChI=1S/C29H25F4N3O/c30-23-12-10-20(11-13-23)19-4-6-21(7-5-19)27-34-26-24(29(31,32)33)2-1-3-25(26)36(27)17-18-14-15-35(16-18)28(37)22-8-9-22/h1-7,10-13,18,22H,8-9,14-17H2/t18-/m1/s1
InChIKeyRWMQVBXBCHQPBN-GOSISDBHSA-N
XLogP6.79
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
cyclopropyl-[(3R)-3-[[4-methoxy-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579942
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
[3-[[4-bromo-2-[4-(1H-indazol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75954164
[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 159698826
cyclopropyl-[(3S)-3-[[2-[4-(4-ethenyl-3-hydrazinylphenyl)phenyl]-4-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581824

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579861) is cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(F)cc4)cc3)nc3c(C(F)(F)F)cccc32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is RWMQVBXBCHQPBN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25F4N3O/c30-23-12-10-20(11-13-23)19-4-6-21(7-5-19)27-34-26-24(29(31,32)33)2-1-3-25(26)36(27)17-18-14-15-35(16-18)28(37)22-8-9-22/h1-7,10-13,18,22H,8-9,14-17H2/t18-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 507.53 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).