N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide

C36H47F3N8O8 — CID 87967596

IUPACN-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide
SMILESCC1(C)CCC(CN(O)C=O)(C(=O)NCNC(=O)c2cc3ccccc3o2)CC1.O=CN(O)C(C(=O)NNc1nccc(C(F)(F)F)n1)C1CCCCCC1
InChIInChI=1S/C21H27N3O5.C15H20F3N5O3/c1-20(2)7-9-21(10-8-20,12-24(28)14-25)19(27)23-13-22-18(26)17-11-15-5-3-4-6-16(15)29-17;16-15(17,18)11-7-8-19-14(20-11)22-21-13(25)12(23(26)9-24)10-5-3-1-2-4-6-10/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27);7-10,12,26H,1-6H2,(H,21,25)(H,19,20,22)
InChIKeyWWQPJYFVWWEGAE-UHFFFAOYSA-N
MW776.81 g/mol
LogP4.80
Rot. Bonds13

About N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide

N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide (PubChem CID 87967596) has the molecular formula C36H47F3N8O8 and a molecular weight of 776.81 g/mol. Its IUPAC name is N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide
PubChem CID87967596
Molecular FormulaC36H47F3N8O8
Molecular Weight776.81 g/mol
Exact Mass776.35
IUPAC NameN-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide
SMILESCC1(C)CCC(CN(O)C=O)(C(=O)NCNC(=O)c2cc3ccccc3o2)CC1.O=CN(O)C(C(=O)NNc1nccc(C(F)(F)F)n1)C1CCCCCC1
InChIInChI=1S/C21H27N3O5.C15H20F3N5O3/c1-20(2)7-9-21(10-8-20,12-24(28)14-25)19(27)23-13-22-18(26)17-11-15-5-3-4-6-16(15)29-17;16-15(17,18)11-7-8-19-14(20-11)22-21-13(25)12(23(26)9-24)10-5-3-1-2-4-6-10/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27);7-10,12,26H,1-6H2,(H,21,25)(H,19,20,22)
InChIKeyWWQPJYFVWWEGAE-UHFFFAOYSA-N
XLogP4.80
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-cyclohexyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-phenylmethoxyformamide
CID 87739069
N-[2-cyclohexyl-3-oxo-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]-N-hydroxyformamide
CID 87264254
N-[(2R)-2-(7-bicyclo[2.2.1]heptanylmethyl)-3-oxo-3-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]propyl]-N-hydroxyformamide
CID 87264597
N-hydroxy-N-[[1-[[(7-methoxy-1-benzofuran-2-carbonyl)amino]carbamoyl]-4-methylcyclohexyl]methyl]formamide
CID 11258178
N-[[2-[5-[[1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl]-4-pyridinyl]methyl]-1-benzofuran-2-carboxamide
CID 70224698
N-[[3-butyl-1-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]cyclobutyl]methyl]-N-phenylmethoxyformamide
CID 86606489
N-cyclohexyl-N-ethyl-1-benzofuran-2-carboxamide
CID 60592186
N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 136534123
N-[2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 62659751
N-[1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 43049478
N-[1-(cyclopropylmethylcarbamoyl)cyclopentyl]-1-benzofuran-2-carboxamide
CID 71977522
1-cyclohexyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 115309503

Frequently Asked Questions

What is the IUPAC name of N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide (CID 87967596) is N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide is CC1(C)CCC(CN(O)C=O)(C(=O)NCNC(=O)c2cc3ccccc3o2)CC1.O=CN(O)C(C(=O)NNc1nccc(C(F)(F)F)n1)C1CCCCCC1.
What is the InChIKey of N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is WWQPJYFVWWEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5.C15H20F3N5O3/c1-20(2)7-9-21(10-8-20,12-24(28)14-25)19(27)23-13-22-18(26)17-11-15-5-3-4-6-16(15)29-17;16-15(17,18)11-7-8-19-14(20-11)22-21-13(25)12(23(26)9-24)10-5-3-1-2-4-6-10/h3-6,11,14,28H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,27);7-10,12,26H,1-6H2,(H,21,25)(H,19,20,22).
What are the key properties of N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide?
N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 776.81 g/mol, XLogP of 4.80, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cycloheptyl-2-oxo-2-[2-[4-(trifluoromethyl)pyrimidin-2-yl]hydrazinyl]ethyl]-N-hydroxyformamide;N-[[[1-[[formyl(hydroxy)amino]methyl]-4,4-dimethylcyclohexanecarbonyl]amino]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 87967596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).