N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C22H22F6N4O2S — CID 121482972

About N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 121482972) has the molecular formula C22H22F6N4O2S and a molecular weight of 520.50 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
• PubChem CID: 121482972
• Molecular Formula: C22H22F6N4O2S
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
• SMILES: C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCN2C(=O)CCC2C1c1cncs1
• InChI: InChI=1S/C22H22F6N4O2S/c1-12(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)30(2)20(34)32-6-5-31-16(3-4-18(31)33)19(32)17-10-29-11-35-17/h7-12,16,19H,3-6H2,1-2H3/t12-,16?,19?/m1/s1
• InChIKey: OXTSJXUULQKASE-MRUCEZMOSA-N
• XLogP: 5.34
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 121482972) is N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(=O)N1CCN2C(=O)CCC2C1c1cncs1.

What is the InChIKey of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?

The InChIKey is OXTSJXUULQKASE-MRUCEZMOSA-N. The full InChI is InChI=1S/C22H22F6N4O2S/c1-12(13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)30(2)20(34)32-6-5-31-16(3-4-18(31)33)19(32)17-10-29-11-35-17/h7-12,16,19H,3-6H2,1-2H3/t12-,16?,19?/m1/s1.

What are the key properties of N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?

N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 520.50 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-6-oxo-1-(1,3-thiazol-5-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 121482972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).