3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile

C40H41FN6O5S — CID 87136304

IUPAC3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)n(C(C(=O)N1CCC(CN3CCN(Cc4ccccc4)CC3)C1)c1ccccc1)c(=O)n2S(=O)(=O)c1ccc(OCCF)cc1
InChIInChI=1S/C40H41FN6O5S/c41-18-24-52-34-12-14-35(15-13-34)53(50,51)47-36-16-11-31(26-42)25-37(36)46(40(47)49)38(33-9-5-2-6-10-33)39(48)45-19-17-32(29-45)28-44-22-20-43(21-23-44)27-30-7-3-1-4-8-30/h1-16,25,32,38H,17-24,27-29H2
InChIKeyQBSREJAZRRGBFZ-UHFFFAOYSA-N
MW736.87 g/mol
LogP4.52
Rot. Bonds12

About 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile

3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile (PubChem CID 87136304) has the molecular formula C40H41FN6O5S and a molecular weight of 736.87 g/mol. Its IUPAC name is 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile
PubChem CID87136304
Molecular FormulaC40H41FN6O5S
Molecular Weight736.87 g/mol
Exact Mass736.28
IUPAC Name3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)n(C(C(=O)N1CCC(CN3CCN(Cc4ccccc4)CC3)C1)c1ccccc1)c(=O)n2S(=O)(=O)c1ccc(OCCF)cc1
InChIInChI=1S/C40H41FN6O5S/c41-18-24-52-34-12-14-35(15-13-34)53(50,51)47-36-16-11-31(26-42)25-37(36)46(40(47)49)38(33-9-5-2-6-10-33)39(48)45-19-17-32(29-45)28-44-22-20-43(21-23-44)27-30-7-3-1-4-8-30/h1-16,25,32,38H,17-24,27-29H2
InChIKeyQBSREJAZRRGBFZ-UHFFFAOYSA-N
XLogP4.52
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 66755238
3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755333
tert-butyl N-[1-[2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
CID 66754991
3-[2-[(3S)-3-(1H-imidazol-5-ylmethylamino)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazole-5-carbonitrile
CID 66755119
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66754702
1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 66755626
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
CID 66755658
5-chloro-3-[1-(2-methoxyphenyl)-2-oxo-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755563
5-chloro-3-[1-(3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755311
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile?
The IUPAC name of 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile (CID 87136304) is 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)n(C(C(=O)N1CCC(CN3CCN(Cc4ccccc4)CC3)C1)c1ccccc1)c(=O)n2S(=O)(=O)c1ccc(OCCF)cc1.
What is the InChIKey of 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile?
The InChIKey is QBSREJAZRRGBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN6O5S/c41-18-24-52-34-12-14-35(15-13-34)53(50,51)47-36-16-11-31(26-42)25-37(36)46(40(47)49)38(33-9-5-2-6-10-33)39(48)45-19-17-32(29-45)28-44-22-20-43(21-23-44)27-30-7-3-1-4-8-30/h1-16,25,32,38H,17-24,27-29H2.
What are the key properties of 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile?
3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 736.87 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 87136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).