N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide

C22H22F6N4O2 — CID 118528997

IUPACN-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(CNc1cccc(=O)[nH]1)=N/C1CCC(C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O2/c23-21(24,25)14-6-4-13(5-7-14)20(34)32-18(12-29-17-2-1-3-19(33)31-17)30-16-10-8-15(9-11-16)22(26,27)28/h1-7,15-16H,8-12H2,(H2,29,31,33)(H,30,32,34)
InChIKeyGXNSKRUMJBWKCS-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.76
Rot. Bonds5

About N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide

N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118528997) has the molecular formula C22H22F6N4O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118528997
Molecular FormulaC22H22F6N4O2
Molecular Weight488.43 g/mol
Exact Mass488.16
IUPAC NameN-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
SMILESO=C(N/C(CNc1cccc(=O)[nH]1)=N/C1CCC(C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O2/c23-21(24,25)14-6-4-13(5-7-14)20(34)32-18(12-29-17-2-1-3-19(33)31-17)30-16-10-8-15(9-11-16)22(26,27)28/h1-7,15-16H,8-12H2,(H2,29,31,33)(H,30,32,34)
InChIKeyGXNSKRUMJBWKCS-UHFFFAOYSA-N
XLogP4.76
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.76
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

N-[N'-cycloheptyl-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57378361
N-[N-[1-(2-chlorophenyl)ethyl]-C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 118528999
N-[C-[(1-methylcyclobutyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbonimidoyl]-4-(trifluoromethyl)benzamide
CID 149080870
N-[N'-[(3,5-difluoro-4-methylphenyl)methyl]-N-(6-oxo-1H-pyridin-2-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118529007
N-[N'-(4-hydroxycyclohexyl)-N-[4-(trifluoromethyl)phenyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 57383239
4-chloro-N-[C-[(6-oxo-1H-pyridin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
CID 158605809
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-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 119575122
2-amino-2-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 116558577
N-(dicyclopropylmethyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 29454713

Frequently Asked Questions

What is the IUPAC name of N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide (CID 118528997) is N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide is O=C(N/C(CNc1cccc(=O)[nH]1)=N/C1CCC(C(F)(F)F)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GXNSKRUMJBWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O2/c23-21(24,25)14-6-4-13(5-7-14)20(34)32-18(12-29-17-2-1-3-19(33)31-17)30-16-10-8-15(9-11-16)22(26,27)28/h1-7,15-16H,8-12H2,(H2,29,31,33)(H,30,32,34).
What are the key properties of N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide?
N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 488.43 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[[(6-oxo-1H-pyridin-2-yl)amino]methyl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118528997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).