4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide

C23H28F2N4O6 — CID 36777770

IUPAC4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H28F2N4O6/c1-33-17-6-4-16(5-7-17)28-12-10-27(11-13-28)9-3-8-26-22(30)18-14-20(34-2)21(35-23(24)25)15-19(18)29(31)32/h4-7,14-15,23H,3,8-13H2,1-2H3,(H,26,30)
InChIKeyFNKCPGHUUJCXJI-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.16
Rot. Bonds11

About 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide

4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide (PubChem CID 36777770) has the molecular formula C23H28F2N4O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
PubChem CID36777770
Molecular FormulaC23H28F2N4O6
Molecular Weight494.50 g/mol
Exact Mass494.20
IUPAC Name4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H28F2N4O6/c1-33-17-6-4-16(5-7-17)28-12-10-27(11-13-28)9-3-8-26-22(30)18-14-20(34-2)21(35-23(24)25)15-19(18)29(31)32/h4-7,14-15,23H,3,8-13H2,1-2H3,(H,26,30)
InChIKeyFNKCPGHUUJCXJI-UHFFFAOYSA-N
XLogP3.16
TPSA106.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
4-(difluoromethoxy)-5-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 46585013
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide (CID 36777770) is 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide is COc1ccc(N2CCN(CCCNC(=O)c3cc(OC)c(OC(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide?
The InChIKey is FNKCPGHUUJCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O6/c1-33-17-6-4-16(5-7-17)28-12-10-27(11-13-28)9-3-8-26-22(30)18-14-20(34-2)21(35-23(24)25)15-19(18)29(31)32/h4-7,14-15,23H,3,8-13H2,1-2H3,(H,26,30).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide?
4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide has a molecular weight of 494.50 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-nitrobenzamide is sourced from PubChem (CID 36777770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).