ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate

C20H20F3N7O4 — CID 58711902

IUPACethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N7O4/c1-2-34-18(31)11-5-7-29(8-6-11)17-15(30(32)33)16(24-10-25-17)26-12-3-4-13-14(9-12)28-19(27-13)20(21,22)23/h3-4,9-11H,2,5-8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyDBDKMABQCUTUMV-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.80
Rot. Bonds6

About ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58711902) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58711902
Molecular FormulaC20H20F3N7O4
Molecular Weight479.42 g/mol
Exact Mass479.15
IUPAC Nameethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N7O4/c1-2-34-18(31)11-5-7-29(8-6-11)17-15(30(32)33)16(24-10-25-17)26-12-3-4-13-14(9-12)28-19(27-13)20(21,22)23/h3-4,9-11H,2,5-8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyDBDKMABQCUTUMV-UHFFFAOYSA-N
XLogP3.80
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[3-methyl-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216502
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
ethyl 1-[6-(3-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216559
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate (CID 58711902) is ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is DBDKMABQCUTUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O4/c1-2-34-18(31)11-5-7-29(8-6-11)17-15(30(32)33)16(24-10-25-17)26-12-3-4-13-14(9-12)28-19(27-13)20(21,22)23/h3-4,9-11H,2,5-8H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 479.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-nitro-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58711902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).