N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C22H24F3N3O3 — CID 56523257

About N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 56523257) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
• PubChem CID: 56523257
• Molecular Formula: C22H24F3N3O3
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.18
• IUPAC Name: N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
• SMILES: Cc1ccnc(NC(=O)CN(C)C(=O)C2(c3cccc(C(F)(F)F)c3)CCOCC2)c1
• InChI: InChI=1S/C22H24F3N3O3/c1-15-6-9-26-18(12-15)27-19(29)14-28(2)20(30)21(7-10-31-11-8-21)16-4-3-5-17(13-16)22(23,24)25/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,27,29)
• InChIKey: AUIRUIRDTBFKMT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The IUPAC name of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 56523257) is N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

What is the SMILES notation for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The canonical SMILES for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is Cc1ccnc(NC(=O)CN(C)C(=O)C2(c3cccc(C(F)(F)F)c3)CCOCC2)c1.

What is the InChIKey of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

The InChIKey is AUIRUIRDTBFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-15-6-9-26-18(12-15)27-19(29)14-28(2)20(30)21(7-10-31-11-8-21)16-4-3-5-17(13-16)22(23,24)25/h3-6,9,12-13H,7-8,10-11,14H2,1-2H3,(H,26,27,29).

What are the key properties of N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?

N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 56523257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).