1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea

C23H28FN5O2 — CID 50792297

IUPAC1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)NCc3cccc(F)c3)cc21
InChIInChI=1S/C23H28FN5O2/c1-3-28-20-13-18(26-22(30)25-15-16-8-7-9-17(24)12-16)19(27-10-5-6-11-27)14-21(20)29(4-2)23(28)31/h7-9,12-14H,3-6,10-11,15H2,1-2H3,(H2,25,26,30)
InChIKeyRSYQJBVFBLLLKK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.90
Rot. Bonds6

About 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea

1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea (PubChem CID 50792297) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
PubChem CID50792297
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)NCc3cccc(F)c3)cc21
InChIInChI=1S/C23H28FN5O2/c1-3-28-20-13-18(26-22(30)25-15-16-8-7-9-17(24)12-16)19(27-10-5-6-11-27)14-21(20)29(4-2)23(28)31/h7-9,12-14H,3-6,10-11,15H2,1-2H3,(H2,25,26,30)
InChIKeyRSYQJBVFBLLLKK-UHFFFAOYSA-N
XLogP3.90
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792088
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-propylurea
CID 50792137
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792267
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3-methylphenyl)urea
CID 50792175
1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792306
1-[(3-fluorophenyl)methyl]-3-(3-piperidin-1-ylphenyl)urea
CID 86837430
1-butan-2-yl-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 50792101
3-[(3-chloro-2-methylphenyl)carbamoylamino]-N-[(3-fluorophenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 46348878
methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
CID 22433362
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 46249182

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea (CID 50792297) is 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea is CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)NCc3cccc(F)c3)cc21.
What is the InChIKey of 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is RSYQJBVFBLLLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-3-28-20-13-18(26-22(30)25-15-16-8-7-9-17(24)12-16)19(27-10-5-6-11-27)14-21(20)29(4-2)23(28)31/h7-9,12-14H,3-6,10-11,15H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea?
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 425.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 50792297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).