2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile

C18H15F3N4O4 — CID 133497686

IUPAC2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N4O4/c19-18(20,21)29-14-3-1-2-13(10-14)17(26)5-8-24(9-6-17)16-15(25(27)28)12(11-22)4-7-23-16/h1-4,7,10,26H,5-6,8-9H2
InChIKeyZXNYCTKHJIWTJH-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.25
Rot. Bonds4

About 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile

2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 133497686) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID133497686
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15F3N4O4/c19-18(20,21)29-14-3-1-2-13(10-14)17(26)5-8-24(9-6-17)16-15(25(27)28)12(11-22)4-7-23-16/h1-4,7,10,26H,5-6,8-9H2
InChIKeyZXNYCTKHJIWTJH-UHFFFAOYSA-N
XLogP3.25
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 133497686) is 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is ZXNYCTKHJIWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c19-18(20,21)29-14-3-1-2-13(10-14)17(26)5-8-24(9-6-17)16-15(25(27)28)12(11-22)4-7-23-16/h1-4,7,10,26H,5-6,8-9H2.
What are the key properties of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 408.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 133497686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).