2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine

C31H37F5N6O — CID 159545843

About 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine

2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine (PubChem CID 159545843) has the molecular formula C31H37F5N6O and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine
• PubChem CID: 159545843
• Molecular Formula: C31H37F5N6O
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.29
• IUPAC Name: 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21
• InChI: InChI=1S/C31H37F5N6O/c1-19(2)42-13-14-43-29-24(32)15-21(16-26(29)42)28-25(33)18-37-27(39-28)17-22-5-6-23(30(38-22)31(34,35)36)20-7-9-41(10-8-20)12-11-40(3)4/h5-6,15-16,18-20H,7-14,17H2,1-4H3
• InChIKey: MEUCMAXYLCKWNR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine (CID 159545843) is 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCN(CCN(C)C)CC5)c(C(F)(F)F)n4)ncc3F)cc21.

What is the InChIKey of 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine?

The InChIKey is MEUCMAXYLCKWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F5N6O/c1-19(2)42-13-14-43-29-24(32)15-21(16-26(29)42)28-25(33)18-37-27(39-28)17-22-5-6-23(30(38-22)31(34,35)36)20-7-9-41(10-8-20)12-11-40(3)4/h5-6,15-16,18-20H,7-14,17H2,1-4H3.

What are the key properties of 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine?

2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 604.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 159545843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).