2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide

C23H29F3N4O3 — CID 147640785

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide
SMILESCNc1cc(N2CC3CCC2C3)c(C(=O)N[C@@H]2CC23CCC(C(F)(F)F)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29F3N4O3/c1-27-17-10-18(29-12-13-2-3-15(29)8-13)16(9-19(17)30(32)33)21(31)28-20-11-22(20)6-4-14(5-7-22)23(24,25)26/h9-10,13-15,20,27H,2-8,11-12H2,1H3,(H,28,31)/t13?,14?,15?,20-,22?/m1/s1
InChIKeyGHONJGXUOPYIAJ-FUVRYZOOSA-N
MW466.50 g/mol
LogP4.87
Rot. Bonds5

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide (PubChem CID 147640785) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide
PubChem CID147640785
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide
SMILESCNc1cc(N2CC3CCC2C3)c(C(=O)N[C@@H]2CC23CCC(C(F)(F)F)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29F3N4O3/c1-27-17-10-18(29-12-13-2-3-15(29)8-13)16(9-19(17)30(32)33)21(31)28-20-11-22(20)6-4-14(5-7-22)23(24,25)26/h9-10,13-15,20,27H,2-8,11-12H2,1H3,(H,28,31)/t13?,14?,15?,20-,22?/m1/s1
InChIKeyGHONJGXUOPYIAJ-FUVRYZOOSA-N
XLogP4.87
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide with MolForge

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Related Compounds

2-(7-azabicyclo[2.2.1]heptan-7-yl)-4-(methylamino)-N-(4-methylcyclohexyl)-5-nitrobenzamide
CID 67978119
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
CID 62174221
2-[(2-amino-2-oxoethyl)-methylamino]-4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67957525
4-(methylamino)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[3-(trifluoromethyl)-1H-pyrrol-2-yl]benzamide
CID 174708391
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
CID 104529601
N-(2,2-dimethylcyclopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62180358
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
5-amino-4-(methylamino)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978893

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide?
The IUPAC name of 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) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide is CNc1cc(N2CC3CCC2C3)c(C(=O)N[C@@H]2CC23CCC(C(F)(F)F)CC3)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide?
The InChIKey is GHONJGXUOPYIAJ-FUVRYZOOSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-27-17-10-18(29-12-13-2-3-15(29)8-13)16(9-19(17)30(32)33)21(31)28-20-11-22(20)6-4-14(5-7-22)23(24,25)26/h9-10,13-15,20,27H,2-8,11-12H2,1H3,(H,28,31)/t13?,14?,15?,20-,22?/m1/s1.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide has a molecular weight of 466.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methylamino)-5-nitro-N-[(2R)-6-(trifluoromethyl)spiro[2.5]octan-2-yl]benzamide is sourced from PubChem (CID 147640785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).