4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide

C21H17F2N3O5 — CID 37040670

IUPAC4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O5/c1-30-15-6-2-12(3-7-15)16-11-14(5-9-19(16)31-21(22)23)25-20(27)13-4-8-17(24)18(10-13)26(28)29/h2-11,21H,24H2,1H3,(H,25,27)
InChIKeyPGPNAUQGZQYCJV-UHFFFAOYSA-N
MW429.38 g/mol
LogP4.71
Rot. Bonds7

About 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide

4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide (PubChem CID 37040670) has the molecular formula C21H17F2N3O5 and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide
PubChem CID37040670
Molecular FormulaC21H17F2N3O5
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)ccc2OC(F)F)cc1
InChIInChI=1S/C21H17F2N3O5/c1-30-15-6-2-12(3-7-15)16-11-14(5-9-19(16)31-21(22)23)25-20(27)13-4-8-17(24)18(10-13)26(28)29/h2-11,21H,24H2,1H3,(H,25,27)
InChIKeyPGPNAUQGZQYCJV-UHFFFAOYSA-N
XLogP4.71
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide
CID 46674453
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-fluoro-4-methoxybenzamide
CID 24513384
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylbutanamide
CID 24576079
N-[3-(difluoromethoxy)-4-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 25348553
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 46674438
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 55369373
4-amino-N-(3-benzyl-4-methoxyphenyl)-3-nitrobenzamide
CID 42372191
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 37040728

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide (CID 37040670) is 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide is COc1ccc(-c2cc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)ccc2OC(F)F)cc1.
What is the InChIKey of 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide?
The InChIKey is PGPNAUQGZQYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O5/c1-30-15-6-2-12(3-7-15)16-11-14(5-9-19(16)31-21(22)23)25-20(27)13-4-8-17(24)18(10-13)26(28)29/h2-11,21H,24H2,1H3,(H,25,27).
What are the key properties of 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide?
4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide has a molecular weight of 429.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 37040670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).