1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

C22H25ClFN5O2 — CID 50792306

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H25ClFN5O2/c1-3-28-19-12-17(26-21(30)25-14-7-8-16(24)15(23)11-14)18(27-9-5-6-10-27)13-20(19)29(4-2)22(28)31/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,25,26,30)
InChIKeyLLVZSBWFAGEERH-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.88
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (PubChem CID 50792306) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
PubChem CID50792306
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
SMILESCCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C22H25ClFN5O2/c1-3-28-19-12-17(26-21(30)25-14-7-8-16(24)15(23)11-14)18(27-9-5-6-10-27)13-20(19)29(4-2)22(28)31/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,25,26,30)
InChIKeyLLVZSBWFAGEERH-UHFFFAOYSA-N
XLogP4.88
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 46339801
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3-methylphenyl)urea
CID 50792175
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-(4-ethoxyphenyl)urea
CID 46249182
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-propylurea
CID 50792137
1-butan-2-yl-3-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)urea
CID 50792101
1-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-[(3-fluorophenyl)methyl]urea
CID 50792297
methyl 3-[(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)amino]-3-oxopropanoate
CID 22433362
1-(3-chloro-4-fluorophenyl)-3-(5-pyrrolidin-1-yl-2,1,3-benzothiadiazol-4-yl)urea
CID 46377429
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3260050
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
N-(3-chloro-4-fluorophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 9100097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea (CID 50792306) is 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)Nc3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
The InChIKey is LLVZSBWFAGEERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-3-28-19-12-17(26-21(30)25-14-7-8-16(24)15(23)11-14)18(27-9-5-6-10-27)13-20(19)29(4-2)22(28)31/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea has a molecular weight of 445.93 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea is sourced from PubChem (CID 50792306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).