methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate

C41H45F6N7O4 — CID 21023506

IUPACmethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1
InChIInChI=1S/C41H45F6N7O4/c1-58-37(55)28-9-10-35-33(24-28)48-36(54(35)17-6-16-51-14-4-5-15-51)34(23-26-21-29(40(42,43)44)25-30(22-26)41(45,46)47)50-38(56)52-18-12-31(13-19-52)53-20-11-27-7-2-3-8-32(27)49-39(53)57/h2-3,7-10,21-22,24-25,31,34H,4-6,11-20,23H2,1H3,(H,49,57)(H,50,56)
InChIKeyLVPPDXMQHKUUEB-UHFFFAOYSA-N
MW813.84 g/mol
LogP7.89
Rot. Bonds10

About methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate

methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate (PubChem CID 21023506) has the molecular formula C41H45F6N7O4 and a molecular weight of 813.84 g/mol. Its IUPAC name is methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate
PubChem CID21023506
Molecular FormulaC41H45F6N7O4
Molecular Weight813.84 g/mol
Exact Mass813.34
IUPAC Namemethyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1
InChIInChI=1S/C41H45F6N7O4/c1-58-37(55)28-9-10-35-33(24-28)48-36(54(35)17-6-16-51-14-4-5-15-51)34(23-26-21-29(40(42,43)44)25-30(22-26)41(45,46)47)50-38(56)52-18-12-31(13-19-52)53-20-11-27-7-2-3-8-32(27)49-39(53)57/h2-3,7-10,21-22,24-25,31,34H,4-6,11-20,23H2,1H3,(H,49,57)(H,50,56)
InChIKeyLVPPDXMQHKUUEB-UHFFFAOYSA-N
XLogP7.89
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.84
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

Brd4770
CID 72193870
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CID 44432941
methyl 3-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]benzoate
CID 54583056
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 122519694
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
methyl 3-[[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524940
methyl 3-[[[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524942
methyl 3-[[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524944
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946
methyl 3-[[[3-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate (CID 21023506) is methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1.
What is the InChIKey of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate?
The InChIKey is LVPPDXMQHKUUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F6N7O4/c1-58-37(55)28-9-10-35-33(24-28)48-36(54(35)17-6-16-51-14-4-5-15-51)34(23-26-21-29(40(42,43)44)25-30(22-26)41(45,46)47)50-38(56)52-18-12-31(13-19-52)53-20-11-27-7-2-3-8-32(27)49-39(53)57/h2-3,7-10,21-22,24-25,31,34H,4-6,11-20,23H2,1H3,(H,49,57)(H,50,56).
What are the key properties of methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate?
methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate has a molecular weight of 813.84 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 21023506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).