4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

C20H23ClF3N5O — CID 67965830

IUPAC4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESC[C@H](/N=C(/NC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C20H23ClF3N5O/c1-12(13-5-3-2-4-6-13)25-19(26-17-11-16(28-29-17)20(22,23)24)27-18(30)14-7-9-15(21)10-8-14/h7-13H,2-6H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1
InChIKeyYYVGCWHSDSCNTB-LBPRGKRZSA-N
MW441.89 g/mol
LogP5.25
Rot. Bonds4

About 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide

4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (PubChem CID 67965830) has the molecular formula C20H23ClF3N5O and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
PubChem CID67965830
Molecular FormulaC20H23ClF3N5O
Molecular Weight441.89 g/mol
Exact Mass441.15
IUPAC Name4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
SMILESC[C@H](/N=C(/NC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1
InChIInChI=1S/C20H23ClF3N5O/c1-12(13-5-3-2-4-6-13)25-19(26-17-11-16(28-29-17)20(22,23)24)27-18(30)14-7-9-15(21)10-8-14/h7-13H,2-6H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1
InChIKeyYYVGCWHSDSCNTB-LBPRGKRZSA-N
XLogP5.25
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.25
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'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
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
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
N-[N-(5-tert-butyl-1H-pyrazol-3-yl)-N'-(1-methylcyclobutyl)carbamimidoyl]-4-chlorobenzamide
CID 57383162
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
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
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
CID 118375457
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide (CID 67965830) is 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is C[C@H](/N=C(/NC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)[nH]n1)C1CCCCC1.
What is the InChIKey of 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is YYVGCWHSDSCNTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23ClF3N5O/c1-12(13-5-3-2-4-6-13)25-19(26-17-11-16(28-29-17)20(22,23)24)27-18(30)14-7-9-15(21)10-8-14/h7-13H,2-6H2,1H3,(H3,25,26,27,28,29,30)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide?
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 441.89 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 67965830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).