N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide

C22H24Cl2F3N3O4 — CID 91504567

About N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 91504567) has the molecular formula C22H24Cl2F3N3O4 and a molecular weight of 522.35 g/mol. Its IUPAC name is N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 91504567
• Molecular Formula: C22H24Cl2F3N3O4
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Cc1c(Cl)ccc(OC2CCN(CC(O)CNC(=O)c3ccc(=O)[nH]c3C(F)(F)F)CC2)c1Cl
• InChI: InChI=1S/C22H24Cl2F3N3O4/c1-12-16(23)3-4-17(19(12)24)34-14-6-8-30(9-7-14)11-13(31)10-28-21(33)15-2-5-18(32)29-20(15)22(25,26)27/h2-5,13-14,31H,6-11H2,1H3,(H,28,33)(H,29,32)
• InChIKey: IWAJYKCLJFHXSR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 91504567) is N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1c(Cl)ccc(OC2CCN(CC(O)CNC(=O)c3ccc(=O)[nH]c3C(F)(F)F)CC2)c1Cl.

What is the InChIKey of N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is IWAJYKCLJFHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2F3N3O4/c1-12-16(23)3-4-17(19(12)24)34-14-6-8-30(9-7-14)11-13(31)10-28-21(33)15-2-5-18(32)29-20(15)22(25,26)27/h2-5,13-14,31H,6-11H2,1H3,(H,28,33)(H,29,32).

What are the key properties of N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 522.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 91504567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).