[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid

C17H22BF3N2O4 — CID 76584676

IUPAC[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)CC1)B(O)O
InChIInChI=1S/C17H22BF3N2O4/c1-10(2)9-13(18(26)27)22-15(25)16(7-8-16)23-14(24)11-5-3-4-6-12(11)17(19,20)21/h3-6,10,13,26-27H,7-9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLNTLLWNXNXAXNU-UHFFFAOYSA-N
MW386.18 g/mol
LogP1.51
Rot. Bonds7

About [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid

[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid (PubChem CID 76584676) has the molecular formula C17H22BF3N2O4 and a molecular weight of 386.18 g/mol. Its IUPAC name is [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid
PubChem CID76584676
Molecular FormulaC17H22BF3N2O4
Molecular Weight386.18 g/mol
Exact Mass386.16
IUPAC Name[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)CC1)B(O)O
InChIInChI=1S/C17H22BF3N2O4/c1-10(2)9-13(18(26)27)22-15(25)16(7-8-16)23-14(24)11-5-3-4-6-12(11)17(19,20)21/h3-6,10,13,26-27H,7-9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLNTLLWNXNXAXNU-UHFFFAOYSA-N
XLogP1.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dimethylpiperidin-4-yl)-2-(trifluoromethyl)benzamide;ethane
CID 142326815
N-(2-chloro-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 107157383
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
N'-(3-methylbutanoyl)-2-(trifluoromethyl)benzohydrazide
CID 39951306
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
N-[2-[(1-amino-4-methylpentan-2-yl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 119586725
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
N-[4-(aminomethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106297158
N-[4-(chloromethyl)oxan-4-yl]-2-(trifluoromethyl)benzamide
CID 106300646
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-2-(trifluoromethyl)benzamide
CID 75456837

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid (CID 76584676) is [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)CC1)B(O)O.
What is the InChIKey of [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid?
The InChIKey is LNTLLWNXNXAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF3N2O4/c1-10(2)9-13(18(26)27)22-15(25)16(7-8-16)23-14(24)11-5-3-4-6-12(11)17(19,20)21/h3-6,10,13,26-27H,7-9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid?
[3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid has a molecular weight of 386.18 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 76584676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).