3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one

C22H24F3N3O3 — CID 142261116

IUPAC3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)cc21
InChIInChI=1S/C22H24F3N3O3/c1-28-18-14-16(9-10-17(18)27-21(28)30)19(29)7-4-5-12-26-13-11-15-6-2-3-8-20(15)31-22(23,24)25/h2-3,6,8-10,14,26H,4-5,7,11-13H2,1H3,(H,27,30)
InChIKeyHMPFTLGPTHBJEW-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.95
Rot. Bonds10

About 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one

3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one (PubChem CID 142261116) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one
PubChem CID142261116
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2ccc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)cc21
InChIInChI=1S/C22H24F3N3O3/c1-28-18-14-16(9-10-17(18)27-21(28)30)19(29)7-4-5-12-26-13-11-15-6-2-3-8-20(15)31-22(23,24)25/h2-3,6,8-10,14,26H,4-5,7,11-13H2,1H3,(H,27,30)
InChIKeyHMPFTLGPTHBJEW-UHFFFAOYSA-N
XLogP3.95
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Diethylamino-ethyl)-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 9824428
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945677
1-(4-(4-Isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945759
N-(4-methoxyphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 1091844
1-(4-Methoxy-benzyl)-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid [4-(4-ethyl-piperazin-1-yl)-phenyl]-amide
CID 3232141
N-(3-ethoxybenzyl)-3-({[(4-fluorobenzyl)amino]carbonyl}amino)-4-pyrrolidin-1-ylbenzamide
CID 16028505
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 16028529
2-(2-methoxyphenyl)-N-[4-(pyrrolidinylcarbonyl)phenyl]acetamide
CID 17148675
5-fluoro-1-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 44443448
1-[(3-fluorophenyl)methyl]-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 166630441
1-[(2-methoxyphenyl)methyl]-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 166634223
1-benzyl-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 166635619

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one (CID 142261116) is 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2ccc(C(=O)CCCCNCCc3ccccc3OC(F)(F)F)cc21.
What is the InChIKey of 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one?
The InChIKey is HMPFTLGPTHBJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-28-18-14-16(9-10-17(18)27-21(28)30)19(29)7-4-5-12-26-13-11-15-6-2-3-8-20(15)31-22(23,24)25/h2-3,6,8-10,14,26H,4-5,7,11-13H2,1H3,(H,27,30).
What are the key properties of 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one?
3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one has a molecular weight of 435.45 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 142261116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).