4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C19H15F3N2O5 — CID 31871227

IUPAC4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCOc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H15F3N2O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-2)18(25)23-8-4-6-12-5-3-7-13(9-12)19(20,21)22/h3,5,7,9-11H,8H2,1-2H3,(H,23,25)
InChIKeyBHZHASDANCTHSU-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.41
Rot. Bonds5

About 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 31871227) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID31871227
Molecular FormulaC19H15F3N2O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESCOc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H15F3N2O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-2)18(25)23-8-4-6-12-5-3-7-13(9-12)19(20,21)22/h3,5,7,9-11H,8H2,1-2H3,(H,23,25)
InChIKeyBHZHASDANCTHSU-UHFFFAOYSA-N
XLogP3.41
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
5-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-2-carboxamide
CID 90550607
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856
2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825077
4,5-dimethoxy-2-nitro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579786
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676058
2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 78841200

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 31871227) is 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is BHZHASDANCTHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-2)18(25)23-8-4-6-12-5-3-7-13(9-12)19(20,21)22/h3,5,7,9-11H,8H2,1-2H3,(H,23,25).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 408.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 31871227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).