N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide

C19H20F3N3O6 — CID 55642691

IUPACN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H20F3N3O6/c1-24(2)10-6-7-13(12(8-10)19(20,21)22)23-18(26)11-9-14(29-3)16(30-4)17(31-5)15(11)25(27)28/h6-9H,1-5H3,(H,23,26)
InChIKeyANLJTRFPTXCOLW-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.96
Rot. Bonds7

About N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55642691) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55642691
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC NameN-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H20F3N3O6/c1-24(2)10-6-7-13(12(8-10)19(20,21)22)23-18(26)11-9-14(29-3)16(30-4)17(31-5)15(11)25(27)28/h6-9H,1-5H3,(H,23,26)
InChIKeyANLJTRFPTXCOLW-UHFFFAOYSA-N
XLogP3.96
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089488
3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
2-bromo-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 43068432
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55642691) is N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is ANLJTRFPTXCOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O6/c1-24(2)10-6-7-13(12(8-10)19(20,21)22)23-18(26)11-9-14(29-3)16(30-4)17(31-5)15(11)25(27)28/h6-9H,1-5H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 443.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55642691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).