methyl 2-[2-[4-amino-3-chloro-5-(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

C40H46ClF3N8O4 — CID 10153708

IUPACmethyl 2-[2-[4-amino-3-chloro-5-(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(Cl)c(N)c(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1
InChIInChI=1S/C40H46ClF3N8O4/c1-56-37(53)27-9-10-34-32(24-27)46-36(52(34)17-6-16-49-14-4-5-15-49)33(23-25-21-29(40(42,43)44)35(45)30(41)22-25)48-38(54)50-18-12-28(13-19-50)51-20-11-26-7-2-3-8-31(26)47-39(51)55/h2-3,7-10,21-22,24,28,33H,4-6,11-20,23,45H2,1H3,(H,47,55)(H,48,54)
InChIKeyLNWQRRZBOPIZDA-UHFFFAOYSA-N
MW795.31 g/mol
LogP7.11
Rot. Bonds10

About methyl 2-[2-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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 10153708) has the molecular formula C40H46ClF3N8O4 and a molecular weight of 795.31 g/mol. Its IUPAC name is methyl 2-[2-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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 CID10153708
Molecular FormulaC40H46ClF3N8O4
Molecular Weight795.31 g/mol
Exact Mass794.33
IUPAC Namemethyl 2-[2-[4-amino-3-chloro-5-(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(Cl)c(N)c(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1
InChIInChI=1S/C40H46ClF3N8O4/c1-56-37(53)27-9-10-34-32(24-27)46-36(52(34)17-6-16-49-14-4-5-15-49)33(23-25-21-29(40(42,43)44)35(45)30(41)22-25)48-38(54)50-18-12-28(13-19-50)51-20-11-26-7-2-3-8-31(26)47-39(51)55/h2-3,7-10,21-22,24,28,33H,4-6,11-20,23,45H2,1H3,(H,47,55)(H,48,54)
InChIKeyLNWQRRZBOPIZDA-UHFFFAOYSA-N
XLogP7.11
TPSA138.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.31
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[4-amino-3-chloro-5-(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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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 10153708) is methyl 2-[2-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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(Cl)c(N)c(C(F)(F)F)c1)NC(=O)N1CCC(N3CCc4ccccc4NC3=O)CC1)n2CCCN1CCCC1.
What is the InChIKey of methyl 2-[2-[4-amino-3-chloro-5-(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 LNWQRRZBOPIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF3N8O4/c1-56-37(53)27-9-10-34-32(24-27)46-36(52(34)17-6-16-49-14-4-5-15-49)33(23-25-21-29(40(42,43)44)35(45)30(41)22-25)48-38(54)50-18-12-28(13-19-50)51-20-11-26-7-2-3-8-31(26)47-39(51)55/h2-3,7-10,21-22,24,28,33H,4-6,11-20,23,45H2,1H3,(H,47,55)(H,48,54).
What are the key properties of methyl 2-[2-[4-amino-3-chloro-5-(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-[4-amino-3-chloro-5-(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 795.31 g/mol, XLogP of 7.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-amino-3-chloro-5-(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 10153708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).