5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C22H18ClF4N3O5 — CID 167111990

IUPAC5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(OCC(O)CO)c1
InChIInChI=1S/C22H18ClF4N3O5/c1-11-4-12(24)2-3-18(11)35-19-7-16(22(25,26)27)17(23)6-15(19)21(33)29-13-5-20(30-28-8-13)34-10-14(32)9-31/h2-8,14,31-32H,9-10H2,1H3,(H,29,30,33)
InChIKeyXMCMWJNJMLEBLY-UHFFFAOYSA-N
MW515.85 g/mol
LogP4.37
Rot. Bonds8

About 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 167111990) has the molecular formula C22H18ClF4N3O5 and a molecular weight of 515.85 g/mol. Its IUPAC name is 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
PubChem CID167111990
Molecular FormulaC22H18ClF4N3O5
Molecular Weight515.85 g/mol
Exact Mass515.09
IUPAC Name5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(OCC(O)CO)c1
InChIInChI=1S/C22H18ClF4N3O5/c1-11-4-12(24)2-3-18(11)35-19-7-16(22(25,26)27)17(23)6-15(19)21(33)29-13-5-20(30-28-8-13)34-10-14(32)9-31/h2-8,14,31-32H,9-10H2,1H3,(H,29,30,33)
InChIKeyXMCMWJNJMLEBLY-UHFFFAOYSA-N
XLogP4.37
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.85
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 167111990) is 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(OCC(O)CO)c1.
What is the InChIKey of 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The InChIKey is XMCMWJNJMLEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O5/c1-11-4-12(24)2-3-18(11)35-19-7-16(22(25,26)27)17(23)6-15(19)21(33)29-13-5-20(30-28-8-13)34-10-14(32)9-31/h2-8,14,31-32H,9-10H2,1H3,(H,29,30,33).
What are the key properties of 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 515.85 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 167111990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).