N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C20H22F5N5O — CID 77440034

IUPACN-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C20H22F5N5O/c1-11(12-5-3-2-4-6-12)26-19(27-17-10-16(29-30-17)20(23,24)25)28-18(31)13-7-8-14(21)15(22)9-13/h7-12H,2-6H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyFASJRUYIKPROBK-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.87
Rot. Bonds4

About N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 77440034) has the molecular formula C20H22F5N5O and a molecular weight of 443.42 g/mol. Its IUPAC name is N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID77440034
Molecular FormulaC20H22F5N5O
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC NameN-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C20H22F5N5O/c1-11(12-5-3-2-4-6-12)26-19(27-17-10-16(29-30-17)20(23,24)25)28-18(31)13-7-8-14(21)15(22)9-13/h7-12H,2-6H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyFASJRUYIKPROBK-UHFFFAOYSA-N
XLogP4.87
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.87
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'}

Analyze N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[C-[(2R)-2-cyclohexylpropyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 147899062
N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide
CID 72695809
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 77440034) is N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1.
What is the InChIKey of N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is FASJRUYIKPROBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O/c1-11(12-5-3-2-4-6-12)26-19(27-17-10-16(29-30-17)20(23,24)25)28-18(31)13-7-8-14(21)15(22)9-13/h7-12H,2-6H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 443.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 77440034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).