4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

C19H19F2N3O5 — CID 42393819

IUPAC4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H19F2N3O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-19(20)21)18(25)22-12-4-6-13(7-5-12)23-8-2-3-9-23/h4-7,10-11,19H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyOSKXCHJPWSGJHQ-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.06
Rot. Bonds7

About 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide

4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 42393819) has the molecular formula C19H19F2N3O5 and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID42393819
Molecular FormulaC19H19F2N3O5
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H19F2N3O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-19(20)21)18(25)22-12-4-6-13(7-5-12)23-8-2-3-9-23/h4-7,10-11,19H,2-3,8-9H2,1H3,(H,22,25)
InChIKeyOSKXCHJPWSGJHQ-UHFFFAOYSA-N
XLogP4.06
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
CID 86963511
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-[4-(2,3-dihydroindol-1-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 55882312
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960710
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 42393819) is 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is COc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is OSKXCHJPWSGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5/c1-28-16-10-14(15(24(26)27)11-17(16)29-19(20)21)18(25)22-12-4-6-13(7-5-12)23-8-2-3-9-23/h4-7,10-11,19H,2-3,8-9H2,1H3,(H,22,25).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 407.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 42393819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).