4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C18H20F5N5O — CID 67965725

IUPAC4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H20F5N5O/c1-17(2,3)9-24-16(25-13-8-12(27-28-13)18(21,22)23)26-15(29)11-6-4-10(5-7-11)14(19)20/h4-8,14H,9H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyIDLZANYSRSMQRG-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.61
Rot. Bonds4

About 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 67965725) has the molecular formula C18H20F5N5O and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
PubChem CID67965725
Molecular FormulaC18H20F5N5O
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H20F5N5O/c1-17(2,3)9-24-16(25-13-8-12(27-28-13)18(21,22)23)26-15(29)11-6-4-10(5-7-11)14(19)20/h4-8,14H,9H2,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyIDLZANYSRSMQRG-UHFFFAOYSA-N
XLogP4.61
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
CID 118375457
N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 88534815
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide
CID 72695809
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118375506
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
CID 118099837
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 67965725) is 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is CC(C)(C)C/N=C(\NC(=O)c1ccc(C(F)F)cc1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is IDLZANYSRSMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N5O/c1-17(2,3)9-24-16(25-13-8-12(27-28-13)18(21,22)23)26-15(29)11-6-4-10(5-7-11)14(19)20/h4-8,14H,9H2,1-3H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 417.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 67965725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).