N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide

C27H26FN3O6 — CID 171684890

IUPACN-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
SMILESCOc1cccc(OC)c1C(=O)N1CCC(c2ccc(NC(=O)c3cccc(F)c3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H26FN3O6/c1-36-22-7-4-8-23(37-2)24(22)27(33)30-15-13-18(14-16-30)17-9-11-19(12-10-17)29-26(32)20-5-3-6-21(28)25(20)31(34)35/h3-12,18H,13-16H2,1-2H3,(H,29,32)
InChIKeyPIXHAWDTISOAJK-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.02
Rot. Bonds7

About N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide

N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide (PubChem CID 171684890) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
PubChem CID171684890
Molecular FormulaC27H26FN3O6
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC NameN-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
SMILESCOc1cccc(OC)c1C(=O)N1CCC(c2ccc(NC(=O)c3cccc(F)c3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H26FN3O6/c1-36-22-7-4-8-23(37-2)24(22)27(33)30-15-13-18(14-16-30)17-9-11-19(12-10-17)29-26(32)20-5-3-6-21(28)25(20)31(34)35/h3-12,18H,13-16H2,1-2H3,(H,29,32)
InChIKeyPIXHAWDTISOAJK-UHFFFAOYSA-N
XLogP5.02
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.02
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

ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
2,6-dimethoxy-N-[4-[1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]piperidin-4-yl]phenyl]benzamide
CID 171685751
2-(4-chloro-2-methoxyphenyl)-N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171681053
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
CID 171698938
N-[4-(2-methoxyphenoxy)phenyl]-3-methyl-2-nitrobenzamide
CID 27901759
N-[4-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 171685415
2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171685417
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 51327321
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-fluoro-6-methoxyphenyl)methanone
CID 81483168

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide?
The IUPAC name of N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide (CID 171684890) is N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide is COc1cccc(OC)c1C(=O)N1CCC(c2ccc(NC(=O)c3cccc(F)c3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide?
The InChIKey is PIXHAWDTISOAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-36-22-7-4-8-23(37-2)24(22)27(33)30-15-13-18(14-16-30)17-9-11-19(12-10-17)29-26(32)20-5-3-6-21(28)25(20)31(34)35/h3-12,18H,13-16H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide?
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide has a molecular weight of 507.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide is sourced from PubChem (CID 171684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).