4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

C17H16ClF3N4O3 — CID 50916176

IUPAC4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O3/c18-12-2-1-10(17(19,20)21)9-14(12)28-11-4-7-25(8-5-11)16(27)23-13-3-6-22-24-15(13)26/h1-3,6,9,11H,4-5,7-8H2,(H,24,26)(H,22,23,27)
InChIKeyUTIHNGJDVNCBNS-UHFFFAOYSA-N
MW416.79 g/mol
LogP3.52
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (PubChem CID 50916176) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
PubChem CID50916176
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESO=C(Nc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O3/c18-12-2-1-10(17(19,20)21)9-14(12)28-11-4-7-25(8-5-11)16(27)23-13-3-6-22-24-15(13)26/h1-3,6,9,11H,4-5,7-8H2,(H,24,26)(H,22,23,27)
InChIKeyUTIHNGJDVNCBNS-UHFFFAOYSA-N
XLogP3.52
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (CID 50916176) is 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is O=C(Nc1ccn[nH]c1=O)N1CCC(Oc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The InChIKey is UTIHNGJDVNCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c18-12-2-1-10(17(19,20)21)9-14(12)28-11-4-7-25(8-5-11)16(27)23-13-3-6-22-24-15(13)26/h1-3,6,9,11H,4-5,7-8H2,(H,24,26)(H,22,23,27).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide has a molecular weight of 416.79 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenoxy]-N-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 50916176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).