tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate

C30H39F3N4O4 — CID 58588649

About tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate (PubChem CID 58588649) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate
• PubChem CID: 58588649
• Molecular Formula: C30H39F3N4O4
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.29
• IUPAC Name: tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate
• SMILES: Cc1c(OCCNC(=O)OC(C)(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
• InChI: InChI=1S/C30H39F3N4O4/c1-19-20(2)25(40-16-13-34-28(39)41-29(3,4)5)11-10-23(19)24-8-6-7-22-18-36(14-15-37(22)24)27(38)21-9-12-26(35-17-21)30(31,32)33/h9-12,17,22,24H,6-8,13-16,18H2,1-5H3,(H,34,39)/t22-,24+/m0/s1
• InChIKey: LGVSFIIOLFRLGX-LADGPHEKSA-N
• XLogP: 5.67
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate (CID 58588649) is tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate is Cc1c(OCCNC(=O)OC(C)(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.

What is the InChIKey of tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate?

The InChIKey is LGVSFIIOLFRLGX-LADGPHEKSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-19-20(2)25(40-16-13-34-28(39)41-29(3,4)5)11-10-23(19)24-8-6-7-22-18-36(14-15-37(22)24)27(38)21-9-12-26(35-17-21)30(31,32)33/h9-12,17,22,24H,6-8,13-16,18H2,1-5H3,(H,34,39)/t22-,24+/m0/s1.

What are the key properties of tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate has a molecular weight of 576.66 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]ethyl]carbamate is sourced from PubChem (CID 58588649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).