[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate

C15H16F3N7O5 — CID 69378316

IUPAC[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCC(OC(N)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N7O5/c1-23-10(6-9(22-23)15(16,17)18)30-13-11(25(27)28)12(20-7-21-13)24-4-2-8(3-5-24)29-14(19)26/h6-8H,2-5H2,1H3,(H2,19,26)
InChIKeyNVGOVHYBGOIYHM-UHFFFAOYSA-N
MW431.33 g/mol
LogP1.99
Rot. Bonds5

About [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate

[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate (PubChem CID 69378316) has the molecular formula C15H16F3N7O5 and a molecular weight of 431.33 g/mol. Its IUPAC name is [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
PubChem CID69378316
Molecular FormulaC15H16F3N7O5
Molecular Weight431.33 g/mol
Exact Mass431.12
IUPAC Name[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate
SMILESCn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCC(OC(N)=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F3N7O5/c1-23-10(6-9(22-23)15(16,17)18)30-13-11(25(27)28)12(20-7-21-13)24-4-2-8(3-5-24)29-14(19)26/h6-8H,2-5H2,1H3,(H2,19,26)
InChIKeyNVGOVHYBGOIYHM-UHFFFAOYSA-N
XLogP1.99
TPSA151.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-3-yl] carbonate
CID 69377537
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
CID 3556880
N-(2-amino-2-oxoethyl)-1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 3779870
4-(2,5-dimethylpyrazol-3-yl)oxy-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 58216375
ethyl [1-[5-nitro-6-[4-(trifluoromethylsulfanyl)phenoxy]pyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377486
ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69376878
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
ethyl 1-[6-(6-chloro-3-phenylpyridazin-4-yl)oxy-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 6413176
ethyl 1-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494222

Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate (CID 69378316) is [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate is Cn1nc(C(F)(F)F)cc1Oc1ncnc(N2CCC(OC(N)=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate?
The InChIKey is NVGOVHYBGOIYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7O5/c1-23-10(6-9(22-23)15(16,17)18)30-13-11(25(27)28)12(20-7-21-13)24-4-2-8(3-5-24)29-14(19)26/h6-8H,2-5H2,1H3,(H2,19,26).
What are the key properties of [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate?
[1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate has a molecular weight of 431.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidin-4-yl]piperidin-4-yl] carbamate is sourced from PubChem (CID 69378316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).