N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C33H37F6N5O2 — CID 58375768

About N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 58375768) has the molecular formula C33H37F6N5O2 and a molecular weight of 649.68 g/mol. Its IUPAC name is N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 58375768
• Molecular Formula: C33H37F6N5O2
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.29
• IUPAC Name: N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CC[C@@H]1CN2CCOC[C@@H]2CN1c1cc(-c2cnccc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C33H37F6N5O2/c1-6-24-17-43-9-10-46-19-25(43)18-44(24)29-14-26(27-15-40-8-7-20(27)2)28(16-41-29)42(5)30(45)31(3,4)21-11-22(32(34,35)36)13-23(12-21)33(37,38)39/h7-8,11-16,24-25H,6,9-10,17-19H2,1-5H3/t24-,25+/m1/s1
• InChIKey: CBTCGXFOOGVUNE-RPBOFIJWSA-N
• XLogP: 6.73
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 58375768) is N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC[C@@H]1CN2CCOC[C@@H]2CN1c1cc(-c2cnccc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is CBTCGXFOOGVUNE-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H37F6N5O2/c1-6-24-17-43-9-10-46-19-25(43)18-44(24)29-14-26(27-15-40-8-7-20(27)2)28(16-41-29)42(5)30(45)31(3,4)21-11-22(32(34,35)36)13-23(12-21)33(37,38)39/h7-8,11-16,24-25H,6,9-10,17-19H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 649.68 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(7R,9aS)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-methyl-3-pyridinyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 58375768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).