2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide

C18H17F3N4O5 — CID 86802537

IUPAC2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)30-13-3-1-2-11(8-13)17(27)4-6-24(7-5-17)16-14(15(22)26)9-12(10-23-16)25(28)29/h1-3,8-10,27H,4-7H2,(H2,22,26)
InChIKeyAQYZPKFZKWKGPX-UHFFFAOYSA-N
MW426.35 g/mol
LogP2.48
Rot. Bonds5

About 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide

2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide (PubChem CID 86802537) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
PubChem CID86802537
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide
SMILESNC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N4O5/c19-18(20,21)30-13-3-1-2-11(8-13)17(27)4-6-24(7-5-17)16-14(15(22)26)9-12(10-23-16)25(28)29/h1-3,8-10,27H,4-7H2,(H2,22,26)
InChIKeyAQYZPKFZKWKGPX-UHFFFAOYSA-N
XLogP2.48
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
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]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide (CID 86802537) is 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide is NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
The InChIKey is AQYZPKFZKWKGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c19-18(20,21)30-13-3-1-2-11(8-13)17(27)4-6-24(7-5-17)16-14(15(22)26)9-12(10-23-16)25(28)29/h1-3,8-10,27H,4-7H2,(H2,22,26).
What are the key properties of 2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide?
2-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidin-1-yl]-5-nitropyridine-3-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 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]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 86802537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).