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-carboxylic acid

C40H43F6N7O4 — CID 21023500

IUPAC2-[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-carboxylic acid
SMILESO=C(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/C40H43F6N7O4/c41-39(42,43)28-20-25(21-29(24-28)40(44,45)46)22-33(35-47-32-23-27(36(54)55)8-9-34(32)53(35)16-5-15-50-13-3-4-14-50)49-37(56)51-17-11-30(12-18-51)52-19-10-26-6-1-2-7-31(26)48-38(52)57/h1-2,6-9,20-21,23-24,30,33H,3-5,10-19,22H2,(H,48,57)(H,49,56)(H,54,55)
InChIKeyDIKJRIAJCVWYCE-UHFFFAOYSA-N
MW799.82 g/mol
LogP7.81
Rot. Bonds10

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 21023500) has the molecular formula C40H43F6N7O4 and a molecular weight of 799.82 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name2-[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-carboxylic acid
PubChem CID21023500
Molecular FormulaC40H43F6N7O4
Molecular Weight799.82 g/mol
Exact Mass799.33
IUPAC Name2-[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-carboxylic acid
SMILESO=C(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/C40H43F6N7O4/c41-39(42,43)28-20-25(21-29(24-28)40(44,45)46)22-33(35-47-32-23-27(36(54)55)8-9-34(32)53(35)16-5-15-50-13-3-4-14-50)49-37(56)51-17-11-30(12-18-51)52-19-10-26-6-1-2-7-31(26)48-38(52)57/h1-2,6-9,20-21,23-24,30,33H,3-5,10-19,22H2,(H,48,57)(H,49,56)(H,54,55)
InChIKeyDIKJRIAJCVWYCE-UHFFFAOYSA-N
XLogP7.81
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.82
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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-carboxylic acid with MolForge

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Related Compounds

2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
3-[4-[2-[3-(2-Methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 54583051
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951
1-(cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76284214
1-(Cyclopropylmethyl)-2-(9-propyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 90202705
1-(2-Cyclopropylethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 90202708
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 21023500) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(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 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-carboxylic acid?
The InChIKey is DIKJRIAJCVWYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F6N7O4/c41-39(42,43)28-20-25(21-29(24-28)40(44,45)46)22-33(35-47-32-23-27(36(54)55)8-9-34(32)53(35)16-5-15-50-13-3-4-14-50)49-37(56)51-17-11-30(12-18-51)52-19-10-26-6-1-2-7-31(26)48-38(52)57/h1-2,6-9,20-21,23-24,30,33H,3-5,10-19,22H2,(H,48,57)(H,49,56)(H,54,55).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 799.82 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 21023500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).