2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

C17H16F3N5O5 — CID 24549856

IUPAC2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N5O5/c1-21-13-5-3-11(24(27)28)9-12(13)16(26)23-7-6-22-14-4-2-10(17(18,19)20)8-15(14)25(29)30/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,26)
InChIKeyPHDJDZMZFMAWAC-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.41
Rot. Bonds8

About 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide

2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (PubChem CID 24549856) has the molecular formula C17H16F3N5O5 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
PubChem CID24549856
Molecular FormulaC17H16F3N5O5
Molecular Weight427.34 g/mol
Exact Mass427.11
IUPAC Name2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N5O5/c1-21-13-5-3-11(24(27)28)9-12(13)16(26)23-7-6-22-14-4-2-10(17(18,19)20)8-15(14)25(29)30/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,26)
InChIKeyPHDJDZMZFMAWAC-UHFFFAOYSA-N
XLogP3.41
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
4-(tert-butylsulfamoyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549953
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
1-methyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]pyrazole-4-carboxamide
CID 9277201
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661935
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-[2-[(4-fluorobenzoyl)amino]ethylamino]-N-methyl-5-nitrobenzamide
CID 86839616
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide (CID 24549856) is 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
The InChIKey is PHDJDZMZFMAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O5/c1-21-13-5-3-11(24(27)28)9-12(13)16(26)23-7-6-22-14-4-2-10(17(18,19)20)8-15(14)25(29)30/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,26).
What are the key properties of 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide?
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide has a molecular weight of 427.34 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide is sourced from PubChem (CID 24549856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).