methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate

C28H26FN3O6 — CID 171683851

IUPACmethyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc(C)ccc4F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H26FN3O6/c1-17-3-10-24(29)23(15-17)26(33)30-21-7-4-18(5-8-21)19-11-13-31(14-12-19)27(34)22-9-6-20(28(35)38-2)16-25(22)32(36)37/h3-10,15-16,19H,11-14H2,1-2H3,(H,30,33)
InChIKeyIVRZGQKDVLQPGM-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.10
Rot. Bonds6

About methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate

methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate (PubChem CID 171683851) has the molecular formula C28H26FN3O6 and a molecular weight of 519.53 g/mol. Its IUPAC name is methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
PubChem CID171683851
Molecular FormulaC28H26FN3O6
Molecular Weight519.53 g/mol
Exact Mass519.18
IUPAC Namemethyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc(C)ccc4F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H26FN3O6/c1-17-3-10-24(29)23(15-17)26(33)30-21-7-4-18(5-8-21)19-11-13-31(14-12-19)27(34)22-9-6-20(28(35)38-2)16-25(22)32(36)37/h3-10,15-16,19H,11-14H2,1-2H3,(H,30,33)
InChIKeyIVRZGQKDVLQPGM-UHFFFAOYSA-N
XLogP5.10
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.10
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
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
CID 171684337
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
N-[4-[1-[4-(dimethylamino)-3,5-difluorobenzoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171698549
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
N-[4-[1-(5,6-difluoro-1H-indole-2-carbonyl)piperidin-4-yl]phenyl]-3-methoxy-4-nitrobenzamide
CID 171698938
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
methyl 4-[2-[4-[1-[5-methyl-2-(triazol-1-yl)benzoyl]piperidin-4-yl]anilino]-2-oxoethyl]benzoate
CID 171681259
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate (CID 171683851) is methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate is COC(=O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc(C)ccc4F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate?
The InChIKey is IVRZGQKDVLQPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O6/c1-17-3-10-24(29)23(15-17)26(33)30-21-7-4-18(5-8-21)19-11-13-31(14-12-19)27(34)22-9-6-20(28(35)38-2)16-25(22)32(36)37/h3-10,15-16,19H,11-14H2,1-2H3,(H,30,33).
What are the key properties of methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate?
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate has a molecular weight of 519.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate is sourced from PubChem (CID 171683851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).