N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H17F5N4O2 — CID 118529007

IUPACN-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCc1c(F)cc(C/N=C(\NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cccc(=O)[nH]2)cc1F
InChIInChI=1S/C22H17F5N4O2/c1-12-16(23)9-13(10-17(12)24)11-28-21(30-18-3-2-4-19(32)29-18)31-20(33)14-5-7-15(8-6-14)22(25,26)27/h2-10H,11H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyDMMIJSCBPUJTSP-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.38
Rot. Bonds4

About N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118529007) has the molecular formula C22H17F5N4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118529007
Molecular FormulaC22H17F5N4O2
Molecular Weight464.39 g/mol
Exact Mass464.13
IUPAC NameN-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCc1c(F)cc(C/N=C(\NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cccc(=O)[nH]2)cc1F
InChIInChI=1S/C22H17F5N4O2/c1-12-16(23)9-13(10-17(12)24)11-28-21(30-18-3-2-4-19(32)29-18)31-20(33)14-5-7-15(8-6-14)22(25,26)27/h2-10H,11H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyDMMIJSCBPUJTSP-UHFFFAOYSA-N
XLogP4.38
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.38
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

4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57378361
3,4-dimethyl-N-[N'-(pyridin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 46297959
N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528999
3,4-difluoro-N-[N'-(6-oxo-1H-pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 137101591
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528997
4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
CID 158605809
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67967023
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
N-[C-[(1-methylcyclobutyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 149080870
N-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-4-(trifluoromethyl)benzamide
CID 136782525

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 118529007) is N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is Cc1c(F)cc(C/N=C(\NC(=O)c2ccc(C(F)(F)F)cc2)Nc2cccc(=O)[nH]2)cc1F.
What is the InChIKey of N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DMMIJSCBPUJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O2/c1-12-16(23)9-13(10-17(12)24)11-28-21(30-18-3-2-4-19(32)29-18)31-20(33)14-5-7-15(8-6-14)22(25,26)27/h2-10H,11H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 464.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118529007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).