cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C31H27F3N4O — CID 66579875

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)25-9-10-28-27(16-25)36-29(38(28)18-19-12-14-37(17-19)30(39)23-6-7-23)22-4-1-20(2-5-22)24-8-3-21-11-13-35-26(21)15-24/h1-5,8-11,13,15-16,19,23,35H,6-7,12,14,17-18H2/t19-/m1/s1
InChIKeyICHINAMVTQBMLI-LJQANCHMSA-N
MW528.58 g/mol
LogP7.13
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579875) has the molecular formula C31H27F3N4O and a molecular weight of 528.58 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579875
Molecular FormulaC31H27F3N4O
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C31H27F3N4O/c32-31(33,34)25-9-10-28-27(16-25)36-29(38(28)18-19-12-14-37(17-19)30(39)23-6-7-23)22-4-1-20(2-5-22)24-8-3-21-11-13-35-26(21)15-24/h1-5,8-11,13,15-16,19,23,35H,6-7,12,14,17-18H2/t19-/m1/s1
InChIKeyICHINAMVTQBMLI-LJQANCHMSA-N
XLogP7.13
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(3S)-3-[[2-(4-phenylphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579894
cyclopropyl-[(3R)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579852
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-5-yl)phenyl]-5-isocyanobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 154598655
[3-[[7-bromo-2-[4-(1H-indol-6-yl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 77147531
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-6-(4-methylpiperazine-1-carbonyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579845
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-4-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66581765
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-ethyl-2-[4-(1H-indol-6-yl)phenyl]-6-methylpyrimidin-4-one
CID 76528285
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-6-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 53232522
1-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-indol-5-yl)phenyl]benzimidazole-4-carbonitrile
CID 77147651

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579875) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5cc[nH]c5c4)cc3)nc3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ICHINAMVTQBMLI-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F3N4O/c32-31(33,34)25-9-10-28-27(16-25)36-29(38(28)18-19-12-14-37(17-19)30(39)23-6-7-23)22-4-1-20(2-5-22)24-8-3-21-11-13-35-26(21)15-24/h1-5,8-11,13,15-16,19,23,35H,6-7,12,14,17-18H2/t19-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 528.58 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indol-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).