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

C31H30ClF7N4O2 — CID 149492990

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

N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 149492990) has the molecular formula C31H30ClF7N4O2 and a molecular weight of 659.05 g/mol. Its IUPAC name is N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 149492990
• Molecular Formula: C31H30ClF7N4O2
• Molecular Weight: 659.05 g/mol
• Exact Mass: 658.19
• IUPAC Name: N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCN3CCOCC3C2)cc1-c1ccc(F)cc1Cl
• InChI: InChI=1S/C31H30ClF7N4O2/c1-29(2,18-10-19(30(34,35)36)12-20(11-18)31(37,38)39)28(44)41(3)26-15-40-27(14-24(26)23-5-4-21(33)13-25(23)32)43-7-6-42-8-9-45-17-22(42)16-43/h4-5,10-15,22H,6-9,16-17H2,1-3H3
• InChIKey: ZFLVUVHRLYHSSC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.05
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 149492990) is N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

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

The canonical SMILES for N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CCN3CCOCC3C2)cc1-c1ccc(F)cc1Cl.

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

The InChIKey is ZFLVUVHRLYHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF7N4O2/c1-29(2,18-10-19(30(34,35)36)12-20(11-18)31(37,38)39)28(44)41(3)26-15-40-27(14-24(26)23-5-4-21(33)13-25(23)32)43-7-6-42-8-9-45-17-22(42)16-43/h4-5,10-15,22H,6-9,16-17H2,1-3H3.

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

N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 659.05 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 149492990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).