N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide

C20H19ClF5N5O — CID 118375785

IUPACN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)NC2CC(C(F)(F)F)NN2)ccc1F
InChIInChI=1S/C20H19ClF5N5O/c1-10-6-11(3-5-15(10)23)18(32)29-19(27-9-12-2-4-13(22)7-14(12)21)28-17-8-16(30-31-17)20(24,25)26/h2-7,16-17,30-31H,8-9H2,1H3,(H2,27,28,29,32)
InChIKeyLJYOJMFLERMDKI-UHFFFAOYSA-N
MW475.85 g/mol
LogP3.56
Rot. Bonds4

About N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide

N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide (PubChem CID 118375785) has the molecular formula C20H19ClF5N5O and a molecular weight of 475.85 g/mol. Its IUPAC name is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
PubChem CID118375785
Molecular FormulaC20H19ClF5N5O
Molecular Weight475.85 g/mol
Exact Mass475.12
IUPAC NameN-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)NC2CC(C(F)(F)F)NN2)ccc1F
InChIInChI=1S/C20H19ClF5N5O/c1-10-6-11(3-5-15(10)23)18(32)29-19(27-9-12-2-4-13(22)7-14(12)21)28-17-8-16(30-31-17)20(24,25)26/h2-7,16-17,30-31H,8-9H2,1H3,(H2,27,28,29,32)
InChIKeyLJYOJMFLERMDKI-UHFFFAOYSA-N
XLogP3.56
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 53.56
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-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118375712
3-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 118375704
4-fluoro-N-[N'-[(3-methylcyclopentyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]benzamide
CID 130434788
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(4-fluorophenyl)pyrazolidin-3-ylidene]carbamimidoyl]benzamide
CID 163558794
3,4-difluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-(oxetan-2-ylmethyl)carbamimidoyl]benzamide
CID 118375562
4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-cyanobenzamide
CID 118375457
ethyl 2-[4-[[N'-[(4-chloro-2-fluorophenyl)methyl]-N-(3,4-difluorobenzoyl)carbamimidoyl]amino]cyclohexyl]acetate
CID 160599587

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide (CID 118375785) is N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)N/C(=N\Cc2ccc(F)cc2Cl)NC2CC(C(F)(F)F)NN2)ccc1F.
What is the InChIKey of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide?
The InChIKey is LJYOJMFLERMDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF5N5O/c1-10-6-11(3-5-15(10)23)18(32)29-19(27-9-12-2-4-13(22)7-14(12)21)28-17-8-16(30-31-17)20(24,25)26/h2-7,16-17,30-31H,8-9H2,1H3,(H2,27,28,29,32).
What are the key properties of N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide?
N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide has a molecular weight of 475.85 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 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)pyrazolidin-3-yl]carbamimidoyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 118375785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).