cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H27F3N4O — CID 159038710

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)26-2-1-3-27-28(26)38(18-19-12-13-37(17-19)30(39)22-8-9-22)29(36-27)21-6-4-20(5-7-21)23-10-11-24-15-35-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1
InChIKeyJVTSYMRECGFMNF-LJQANCHMSA-N
MW528.58 g/mol
LogP6.58
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 159038710) has the molecular formula C31H27F3N4O and a molecular weight of 528.58 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID159038710
Molecular FormulaC31H27F3N4O
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)26-2-1-3-27-28(26)38(18-19-12-13-37(17-19)30(39)22-8-9-22)29(36-27)21-6-4-20(5-7-21)23-10-11-24-15-35-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1
InChIKeyJVTSYMRECGFMNF-LJQANCHMSA-N
XLogP6.58
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[[4-bromo-2-[4-(1H-isoindol-5-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 159698826
[(3S)-3-[[7-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579663
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579624
cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 161234184
cyclopropyl-[3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 77147528
cyclopropyl-[(3R)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579862
cyclopropyl-[(3S)-3-[[2-[4-(4-fluorophenyl)phenyl]-4-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579861
cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
[(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 cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 159038710) is cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)C=NC5)cc3)nc3cccc(C(F)(F)F)c32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is JVTSYMRECGFMNF-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F3N4O/c32-31(33,34)26-2-1-3-27-28(26)38(18-19-12-13-37(17-19)30(39)22-8-9-22)29(36-27)21-6-4-20(5-7-21)23-10-11-24-15-35-16-25(24)14-23/h1-7,10-11,14,16,19,22H,8-9,12-13,15,17-18H2/t19-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 528.58 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-isoindol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 159038710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).