4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide

C20H21F3N4O3 — CID 70922857

IUPAC4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC(O)(C2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)13-3-4-14-15(5-11-30-16(14)12-13)19(29)6-9-27(10-7-19)18(28)25-17-2-1-8-24-26-17/h1-4,8,12,15,29H,5-7,9-11H2,(H,25,26,28)
InChIKeyALFBRWBLNVKBAR-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.42
Rot. Bonds2

About 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide

4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide (PubChem CID 70922857) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide
PubChem CID70922857
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCC(O)(C2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)13-3-4-14-15(5-11-30-16(14)12-13)19(29)6-9-27(10-7-19)18(28)25-17-2-1-8-24-26-17/h1-4,8,12,15,29H,5-7,9-11H2,(H,25,26,28)
InChIKeyALFBRWBLNVKBAR-UHFFFAOYSA-N
XLogP3.42
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide (CID 70922857) is 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide is O=C(Nc1cccnn1)N1CCC(O)(C2CCOc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide?
The InChIKey is ALFBRWBLNVKBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)13-3-4-14-15(5-11-30-16(14)12-13)19(29)6-9-27(10-7-19)18(28)25-17-2-1-8-24-26-17/h1-4,8,12,15,29H,5-7,9-11H2,(H,25,26,28).
What are the key properties of 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide?
4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-pyridazin-3-yl-4-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 70922857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).