2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone

C35H42F3N7O — CID 166352432

IUPAC2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc2ncn(Cc3cn(CC4CCCN4CC4(CC(=O)N5CCC(c6cc(F)c(F)c(F)c6)C5(C)C)CC4)nn3)c2cc1C
InChIInChI=1S/C35H42F3N7O/c1-22-12-30-31(13-23(22)2)43(21-39-30)17-25-18-44(41-40-25)19-26-6-5-10-42(26)20-35(8-9-35)16-32(46)45-11-7-27(34(45,3)4)24-14-28(36)33(38)29(37)15-24/h12-15,18,21,26-27H,5-11,16-17,19-20H2,1-4H3
InChIKeyLBHGAVXWMXKRHA-UHFFFAOYSA-N
MW633.76 g/mol
LogP6.14
Rot. Bonds9

About 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone

2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 166352432) has the molecular formula C35H42F3N7O and a molecular weight of 633.76 g/mol. Its IUPAC name is 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID166352432
Molecular FormulaC35H42F3N7O
Molecular Weight633.76 g/mol
Exact Mass633.34
IUPAC Name2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cc2ncn(Cc3cn(CC4CCCN4CC4(CC(=O)N5CCC(c6cc(F)c(F)c(F)c6)C5(C)C)CC4)nn3)c2cc1C
InChIInChI=1S/C35H42F3N7O/c1-22-12-30-31(13-23(22)2)43(21-39-30)17-25-18-44(41-40-25)19-26-6-5-10-42(26)20-35(8-9-35)16-32(46)45-11-7-27(34(45,3)4)24-14-28(36)33(38)29(37)15-24/h12-15,18,21,26-27H,5-11,16-17,19-20H2,1-4H3
InChIKeyLBHGAVXWMXKRHA-UHFFFAOYSA-N
XLogP6.14
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone (CID 166352432) is 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone is Cc1cc2ncn(Cc3cn(CC4CCCN4CC4(CC(=O)N5CCC(c6cc(F)c(F)c(F)c6)C5(C)C)CC4)nn3)c2cc1C.
What is the InChIKey of 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LBHGAVXWMXKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N7O/c1-22-12-30-31(13-23(22)2)43(21-39-30)17-25-18-44(41-40-25)19-26-6-5-10-42(26)20-35(8-9-35)16-32(46)45-11-7-27(34(45,3)4)24-14-28(36)33(38)29(37)15-24/h12-15,18,21,26-27H,5-11,16-17,19-20H2,1-4H3.
What are the key properties of 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone?
2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 633.76 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[[4-[(5,6-dimethylbenzimidazol-1-yl)methyl]triazol-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopropyl]-1-[2,2-dimethyl-3-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166352432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).