1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol

C16H16F3N5O4 — CID 86802536

IUPAC1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
SMILESNc1nc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-3-1-2-10(8-11)15(25)4-6-23(7-5-15)14-21-9-12(24(26)27)13(20)22-14/h1-3,8-9,25H,4-7H2,(H2,20,21,22)
InChIKeyODXPHRUDUVBVPT-UHFFFAOYSA-N
MW399.33 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol

1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol (PubChem CID 86802536) has the molecular formula C16H16F3N5O4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
PubChem CID86802536
Molecular FormulaC16H16F3N5O4
Molecular Weight399.33 g/mol
Exact Mass399.12
IUPAC Name1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
SMILESNc1nc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-3-1-2-10(8-11)15(25)4-6-23(7-5-15)14-21-9-12(24(26)27)13(20)22-14/h1-3,8-9,25H,4-7H2,(H2,20,21,22)
InChIKeyODXPHRUDUVBVPT-UHFFFAOYSA-N
XLogP2.35
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The IUPAC name of 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol (CID 86802536) is 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol is Nc1nc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The InChIKey is ODXPHRUDUVBVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4/c17-16(18,19)28-11-3-1-2-10(8-11)15(25)4-6-23(7-5-15)14-21-9-12(24(26)27)13(20)22-14/h1-3,8-9,25H,4-7H2,(H2,20,21,22).
What are the key properties of 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol has a molecular weight of 399.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-nitropyrimidin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol is sourced from PubChem (CID 86802536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).