ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate

C28H26FN3O6 — CID 171678343

IUPACethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cccc(F)c4[N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C28H26FN3O6/c1-2-38-28(35)21-8-6-20(7-9-21)27(34)31-16-14-19(15-17-31)18-10-12-22(13-11-18)30-26(33)23-4-3-5-24(29)25(23)32(36)37/h3-13,19H,2,14-17H2,1H3,(H,30,33)
InChIKeyDPABXNMAAIAJSA-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.18
Rot. Bonds7

About ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate

ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate (PubChem CID 171678343) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
PubChem CID171678343
Molecular FormulaC28H26FN3O6
Molecular Weight519.53 g/mol
Exact Mass519.18
IUPAC Nameethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cccc(F)c4[N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C28H26FN3O6/c1-2-38-28(35)21-8-6-20(7-9-21)27(34)31-16-14-19(15-17-31)18-10-12-22(13-11-18)30-26(33)23-4-3-5-24(29)25(23)32(36)37/h3-13,19H,2,14-17H2,1H3,(H,30,33)
InChIKeyDPABXNMAAIAJSA-UHFFFAOYSA-N
XLogP5.18
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.18
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

N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171684166
ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171681792
ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904
methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
CID 171684337
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate (CID 171678343) is ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate is CCOC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cccc(F)c4[N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate?
The InChIKey is DPABXNMAAIAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-2-38-28(35)21-8-6-20(7-9-21)27(34)31-16-14-19(15-17-31)18-10-12-22(13-11-18)30-26(33)23-4-3-5-24(29)25(23)32(36)37/h3-13,19H,2,14-17H2,1H3,(H,30,33).
What are the key properties of ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate?
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate has a molecular weight of 519.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 171678343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).