[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

C12H13F3N4O4 — CID 90281012

IUPAC[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)OC1CC(C(F)(F)F)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-8(23-11(16)20)6-18(5-7)9-1-2-17-4-10(9)19(21)22/h1-2,4,7-8H,3,5-6H2,(H2,16,20)
InChIKeyLTAXXFRRRZDWNS-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.84
Rot. Bonds3

About [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (PubChem CID 90281012) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
PubChem CID90281012
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)OC1CC(C(F)(F)F)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-8(23-11(16)20)6-18(5-7)9-1-2-17-4-10(9)19(21)22/h1-2,4,7-8H,3,5-6H2,(H2,16,20)
InChIKeyLTAXXFRRRZDWNS-UHFFFAOYSA-N
XLogP1.84
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.84
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

[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
CID 70973048
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69043143
tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 67500384
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
[1-[3-[[3-amino-7-(3,6-dihydro-2H-pyran-4-yl)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90280897
(3S,4R)-1-(3-nitro-4-pyridinyl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124734466
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
1-(3-nitro-4-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168698038
[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281047
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The IUPAC name of [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (CID 90281012) is [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The canonical SMILES for [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is NC(=O)OC1CC(C(F)(F)F)CN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The InChIKey is LTAXXFRRRZDWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-8(23-11(16)20)6-18(5-7)9-1-2-17-4-10(9)19(21)22/h1-2,4,7-8H,3,5-6H2,(H2,16,20).
What are the key properties of [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate has a molecular weight of 334.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90281012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).