1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol

C17H15ClF3N3O4 — CID 133497669

IUPAC1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF3N3O4/c18-12-9-14(24(26)27)15(22-10-12)23-6-4-16(25,5-7-23)11-2-1-3-13(8-11)28-17(19,20)21/h1-3,8-10,25H,4-7H2
InChIKeySPAWFTJLUNHDPT-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.03
Rot. Bonds4

About 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol

1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol (PubChem CID 133497669) has the molecular formula C17H15ClF3N3O4 and a molecular weight of 417.77 g/mol. Its IUPAC name is 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
PubChem CID133497669
Molecular FormulaC17H15ClF3N3O4
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Name1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF3N3O4/c18-12-9-14(24(26)27)15(22-10-12)23-6-4-16(25,5-7-23)11-2-1-3-13(8-11)28-17(19,20)21/h1-3,8-10,25H,4-7H2
InChIKeySPAWFTJLUNHDPT-UHFFFAOYSA-N
XLogP4.03
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The IUPAC name of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol (CID 133497669) is 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol is O=[N+]([O-])c1cc(Cl)cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
The InChIKey is SPAWFTJLUNHDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4/c18-12-9-14(24(26)27)15(22-10-12)23-6-4-16(25,5-7-23)11-2-1-3-13(8-11)28-17(19,20)21/h1-3,8-10,25H,4-7H2.
What are the key properties of 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol?
1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol has a molecular weight of 417.77 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol is sourced from PubChem (CID 133497669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).