(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C26H18F9NO2S — CID 71525551

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525551) has the molecular formula C26H18F9NO2S and a molecular weight of 579.48 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

• Compound Name: (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• PubChem CID: 71525551
• Molecular Formula: C26H18F9NO2S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 579.09
• IUPAC Name: (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2[C@@H]2CC[C@H]3[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC(=O)N23)cs1
• InChI: InChI=1S/C26H18F9NO2S/c1-12-6-14(11-39-12)18-3-2-15(24(27,28)29)10-19(18)20-4-5-21-22(38-23(37)36(20)21)13-7-16(25(30,31)32)9-17(8-13)26(33,34)35/h2-3,6-11,20-22H,4-5H2,1H3/t20-,21-,22+/m0/s1
• InChIKey: AISKKIPGQFKSIT-FDFHNCONSA-N
• XLogP: 9.18
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?

The IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525551) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

What is the SMILES notation for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?

The canonical SMILES for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is Cc1cc(-c2ccc(C(F)(F)F)cc2[C@@H]2CC[C@H]3[C@@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)OC(=O)N23)cs1.

What is the InChIKey of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?

The InChIKey is AISKKIPGQFKSIT-FDFHNCONSA-N. The full InChI is InChI=1S/C26H18F9NO2S/c1-12-6-14(11-39-12)18-3-2-15(24(27,28)29)10-19(18)20-4-5-21-22(38-23(37)36(20)21)13-7-16(25(30,31)32)9-17(8-13)26(33,34)35/h2-3,6-11,20-22H,4-5H2,1H3/t20-,21-,22+/m0/s1.

What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?

(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 579.48 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-methylthiophen-3-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).