tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate

C20H26F4N4O6 — CID 166815405

IUPACtert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc([N+](=O)[O-])c(NCCOC(F)(F)F)cc2F)C1
InChIInChI=1S/C20H26F4N4O6/c1-19(2,3)34-18(30)27-7-4-5-12(11-27)26-17(29)13-9-16(28(31)32)15(10-14(13)21)25-6-8-33-20(22,23)24/h9-10,12,25H,4-8,11H2,1-3H3,(H,26,29)
InChIKeyFCRAXRXBYRYVMI-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 166815405) has the molecular formula C20H26F4N4O6 and a molecular weight of 494.44 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
PubChem CID166815405
Molecular FormulaC20H26F4N4O6
Molecular Weight494.44 g/mol
Exact Mass494.18
IUPAC Nametert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc([N+](=O)[O-])c(NCCOC(F)(F)F)cc2F)C1
InChIInChI=1S/C20H26F4N4O6/c1-19(2,3)34-18(30)27-7-4-5-12(11-27)26-17(29)13-9-16(28(31)32)15(10-14(13)21)25-6-8-33-20(22,23)24/h9-10,12,25H,4-8,11H2,1-3H3,(H,26,29)
InChIKeyFCRAXRXBYRYVMI-UHFFFAOYSA-N
XLogP3.81
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3S,4S)-4-fluoro-3-[[2-fluoro-4-[[(1S,2S)-2-methylcyclopropyl]amino]-5-nitrobenzoyl]amino]piperidine-1-carboxylate
CID 166524982
tert-butyl 3-[[5-amino-2-fluoro-4-(spiro[2.2]pentan-2-ylamino)benzoyl]amino]piperidine-1-carboxylate
CID 166815329
tert-butyl 4-[2-fluoro-4-[[(2S)-2-hydroxypropyl]amino]-5-nitrobenzoyl]piperazine-1-carboxylate
CID 122420195
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
CID 140914035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate (CID 166815405) is tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NC(=O)c2cc([N+](=O)[O-])c(NCCOC(F)(F)F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is FCRAXRXBYRYVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N4O6/c1-19(2,3)34-18(30)27-7-4-5-12(11-27)26-17(29)13-9-16(28(31)32)15(10-14(13)21)25-6-8-33-20(22,23)24/h9-10,12,25H,4-8,11H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 494.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-5-nitro-4-[2-(trifluoromethoxy)ethylamino]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166815405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).