N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C17H24F3N5O — CID 118376196

IUPACN-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)NC1CC(C)NN1
InChIInChI=1S/C17H24F3N5O/c1-10(2)9-21-16(22-14-8-11(3)24-25-14)23-15(26)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,24-25H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyPZBXOWPGGJAWIQ-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.25
Rot. Bonds4

About N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118376196) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118376196
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC NameN-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)NC1CC(C)NN1
InChIInChI=1S/C17H24F3N5O/c1-10(2)9-21-16(22-14-8-11(3)24-25-14)23-15(26)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,24-25H,8-9H2,1-3H3,(H2,21,22,23,26)
InChIKeyPZBXOWPGGJAWIQ-UHFFFAOYSA-N
XLogP2.25
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788
N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376444
4-(trifluoromethyl)-N-[5-[[4-(trifluoromethyl)benzoyl]amino]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 155257067
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
CID 118375785
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623339
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351388
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 118376196) is N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is CC(C)C/N=C(\NC(=O)c1ccc(C(F)(F)F)cc1)NC1CC(C)NN1.
What is the InChIKey of N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PZBXOWPGGJAWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O/c1-10(2)9-21-16(22-14-8-11(3)24-25-14)23-15(26)12-4-6-13(7-5-12)17(18,19)20/h4-7,10-11,14,24-25H,8-9H2,1-3H3,(H2,21,22,23,26).
What are the key properties of N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 371.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118376196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).