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

C22H19F2N3O5 — CID 46674453

IUPACN-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2ccc(OC(F)F)c(-c3ccc(OC)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F2N3O5/c1-25-18-9-5-14(11-19(18)27(29)30)21(28)26-15-6-10-20(32-22(23)24)17(12-15)13-3-7-16(31-2)8-4-13/h3-12,22,25H,1-2H3,(H,26,28)
InChIKeyODTCDQBQIHKSPO-UHFFFAOYSA-N
MW443.41 g/mol
LogP5.17
Rot. Bonds8

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

N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 46674453) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID46674453
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC NameN-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)Nc2ccc(OC(F)F)c(-c3ccc(OC)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19F2N3O5/c1-25-18-9-5-14(11-19(18)27(29)30)21(28)26-15-6-10-20(32-22(23)24)17(12-15)13-3-7-16(31-2)8-4-13/h3-12,22,25H,1-2H3,(H,26,28)
InChIKeyODTCDQBQIHKSPO-UHFFFAOYSA-N
XLogP5.17
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide (CID 46674453) is N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)Nc2ccc(OC(F)F)c(-c3ccc(OC)cc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is ODTCDQBQIHKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-25-18-9-5-14(11-19(18)27(29)30)21(28)26-15-6-10-20(32-22(23)24)17(12-15)13-3-7-16(31-2)8-4-13/h3-12,22,25H,1-2H3,(H,26,28).
What are the key properties of N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide?
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 443.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 46674453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).