4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

C23H27F2N3O5 — CID 46585013

IUPAC4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C23H27F2N3O5/c1-15-7-9-27(10-8-15)14-17-5-3-16(4-6-17)13-26-22(29)18-11-20(32-2)21(33-23(24)25)12-19(18)28(30)31/h3-6,11-12,15,23H,7-10,13-14H2,1-2H3,(H,26,29)
InChIKeyLOIASVPDZNDSOV-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.37
Rot. Bonds9

About 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide

4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (PubChem CID 46585013) has the molecular formula C23H27F2N3O5 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
PubChem CID46585013
Molecular FormulaC23H27F2N3O5
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C23H27F2N3O5/c1-15-7-9-27(10-8-15)14-17-5-3-16(4-6-17)13-26-22(29)18-11-20(32-2)21(33-23(24)25)12-19(18)28(30)31/h3-6,11-12,15,23H,7-10,13-14H2,1-2H3,(H,26,29)
InChIKeyLOIASVPDZNDSOV-UHFFFAOYSA-N
XLogP4.37
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
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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Related Compounds

4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
3-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 36543738
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
CID 36777770
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide (CID 46585013) is 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is COc1cc(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
The InChIKey is LOIASVPDZNDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O5/c1-15-7-9-27(10-8-15)14-17-5-3-16(4-6-17)13-26-22(29)18-11-20(32-2)21(33-23(24)25)12-19(18)28(30)31/h3-6,11-12,15,23H,7-10,13-14H2,1-2H3,(H,26,29).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide?
4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide has a molecular weight of 463.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 46585013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).