N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C21H23F3N4O2 — CID 57378361

IUPACN-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N\C1CCCCCC1)Nc1cccc(=O)[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)15-12-10-14(11-13-15)19(30)28-20(25-16-6-3-1-2-4-7-16)27-17-8-5-9-18(29)26-17/h5,8-13,16H,1-4,6-7H2,(H3,25,26,27,28,29,30)
InChIKeyIVANURLAQSRFGG-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.31
Rot. Bonds3

About N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 57378361) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID57378361
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC NameN-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(=N\C1CCCCCC1)Nc1cccc(=O)[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2/c22-21(23,24)15-12-10-14(11-13-15)19(30)28-20(25-16-6-3-1-2-4-7-16)27-17-8-5-9-18(29)26-17/h5,8-13,16H,1-4,6-7H2,(H3,25,26,27,28,29,30)
InChIKeyIVANURLAQSRFGG-UHFFFAOYSA-N
XLogP4.31
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.31
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-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528997
N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118529007
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N'-(4-hydroxycyclohexyl)-N-[4-(trifluoromethyl)phenyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57383239
N-[N-(2-cyclopropylphenyl)-N'-(4-hydroxycyclohexyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57382724
N'-cyclohexyl-N-phenyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl chloride
CID 102194055
N-[C-[(1-methylcyclobutyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 149080870
N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528999
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
4-chloro-N-[N'-[(2-chloro-4-fluorophenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]benzamide
CID 67974973
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099

Frequently Asked Questions

What is the IUPAC name of N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 57378361) is N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is O=C(N/C(=N\C1CCCCCC1)Nc1cccc(=O)[nH]1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IVANURLAQSRFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c22-21(23,24)15-12-10-14(11-13-15)19(30)28-20(25-16-6-3-1-2-4-7-16)27-17-8-5-9-18(29)26-17/h5,8-13,16H,1-4,6-7H2,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 420.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57378361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).