2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C27H33F3N4O4 — CID 155883407

About 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883407) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 155883407
• Molecular Formula: C27H33F3N4O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCC4CCOCC4)nc3)N2)c1
• InChI: InChI=1S/C27H33F3N4O4/c1-16(2)26(36)32-13-18-3-5-21(27(28,29)30)20(11-18)25-33-22(12-23(35)34-25)19-4-6-24(31-14-19)38-15-17-7-9-37-10-8-17/h3-6,11,14,16-17,22,25,33H,7-10,12-13,15H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: HDHHZDSDHHSSBF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883407) is 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCC4CCOCC4)nc3)N2)c1.

What is the InChIKey of 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is HDHHZDSDHHSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-16(2)26(36)32-13-18-3-5-21(27(28,29)30)20(11-18)25-33-22(12-23(35)34-25)19-4-6-24(31-14-19)38-15-17-7-9-37-10-8-17/h3-6,11,14,16-17,22,25,33H,7-10,12-13,15H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 534.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).