2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide

C18H24F3N5O4 — CID 67957525

IUPAC2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N(C)CC(N)=O)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24F3N5O4/c1-23-13-8-14(25(2)9-16(22)27)12(7-15(13)26(29)30)17(28)24-11-5-3-10(4-6-11)18(19,20)21/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyVXKJPCJOSYSXIH-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.41
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide

2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide (PubChem CID 67957525) has the molecular formula C18H24F3N5O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
PubChem CID67957525
Molecular FormulaC18H24F3N5O4
Molecular Weight431.42 g/mol
Exact Mass431.18
IUPAC Name2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
SMILESCNc1cc(N(C)CC(N)=O)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24F3N5O4/c1-23-13-8-14(25(2)9-16(22)27)12(7-15(13)26(29)30)17(28)24-11-5-3-10(4-6-11)18(19,20)21/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyVXKJPCJOSYSXIH-UHFFFAOYSA-N
XLogP2.41
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-(4-methylcyclohexyl)-2-[methyl(prop-2-ynyl)amino]-5-nitrobenzamide
CID 88538969
5-amino-4-(methylamino)-2-[methyl(prop-2-ynyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 86666477
4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
CID 174708391
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
5-amino-4-(methylamino)-2-[methyl(thiolan-3-yl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978803
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 67978119
6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 148614444
N-cyclopropyl-5-(methylamino)-2-nitrobenzamide
CID 62172017
2-chloro-4-fluoro-5-[hydroxy(methyl)amino]-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 91153594
N-cyclopropyl-4-fluoro-2-methyl-5-nitrobenzamide
CID 156846136
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide
CID 147640785

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide (CID 67957525) is 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide is CNc1cc(N(C)CC(N)=O)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
The InChIKey is VXKJPCJOSYSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O4/c1-23-13-8-14(25(2)9-16(22)27)12(7-15(13)26(29)30)17(28)24-11-5-3-10(4-6-11)18(19,20)21/h7-8,10-11,23H,3-6,9H2,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide?
2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide has a molecular weight of 431.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide is sourced from PubChem (CID 67957525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).