N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide

C20H13ClF4N6O — CID 118375457

IUPACN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)Nc2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C20H13ClF4N6O/c21-15-7-14(22)6-5-13(15)10-27-19(28-17-8-16(30-31-17)20(23,24)25)29-18(32)12-3-1-11(9-26)2-4-12/h1-8H,10H2,(H3,27,28,29,30,31,32)
InChIKeyFBIYRKFPBIDCNP-UHFFFAOYSA-N
MW464.81 g/mol
LogP4.49
Rot. Bonds4

About N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide

N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide (PubChem CID 118375457) has the molecular formula C20H13ClF4N6O and a molecular weight of 464.81 g/mol. Its IUPAC name is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
PubChem CID118375457
Molecular FormulaC20H13ClF4N6O
Molecular Weight464.81 g/mol
Exact Mass464.08
IUPAC NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)Nc2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C20H13ClF4N6O/c21-15-7-14(22)6-5-13(15)10-27-19(28-17-8-16(30-31-17)20(23,24)25)29-18(32)12-3-1-11(9-26)2-4-12/h1-8H,10H2,(H3,27,28,29,30,31,32)
InChIKeyFBIYRKFPBIDCNP-UHFFFAOYSA-N
XLogP4.49
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.81
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N'-(1-cyanopropan-2-yl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 126625821
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-(2-chloro-4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 16659761

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide?
The IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide (CID 118375457) is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide.
What is the SMILES notation for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide?
The canonical SMILES for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)Nc2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide?
The InChIKey is FBIYRKFPBIDCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N6O/c21-15-7-14(22)6-5-13(15)10-27-19(28-17-8-16(30-31-17)20(23,24)25)29-18(32)12-3-1-11(9-26)2-4-12/h1-8H,10H2,(H3,27,28,29,30,31,32).
What are the key properties of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide?
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide has a molecular weight of 464.81 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide is sourced from PubChem (CID 118375457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).