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

C26H20F9NO2 — CID 71525549

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-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-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525549) has the molecular formula C26H20F9NO2 and a molecular weight of 549.43 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-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-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• PubChem CID: 71525549
• Molecular Formula: C26H20F9NO2
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.14
• IUPAC Name: (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• SMILES: O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CC[C@@H](c3cc(C(F)(F)F)ccc3C3=CCCC3)N12
• InChI: InChI=1S/C26H20F9NO2/c27-24(28,29)15-5-6-18(13-3-1-2-4-13)19(12-15)20-7-8-21-22(38-23(37)36(20)21)14-9-16(25(30,31)32)11-17(10-14)26(33,34)35/h3,5-6,9-12,20-22H,1-2,4,7-8H2/t20-,21-,22+/m0/s1
• InChIKey: CXQCYKXZNWAVQF-FDFHNCONSA-N
• XLogP: 8.71
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-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-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525549) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-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-(cyclopenten-1-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-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CC[C@@H](c3cc(C(F)(F)F)ccc3C3=CCCC3)N12.

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

The InChIKey is CXQCYKXZNWAVQF-FDFHNCONSA-N. The full InChI is InChI=1S/C26H20F9NO2/c27-24(28,29)15-5-6-18(13-3-1-2-4-13)19(12-15)20-7-8-21-22(38-23(37)36(20)21)14-9-16(25(30,31)32)11-17(10-14)26(33,34)35/h3,5-6,9-12,20-22H,1-2,4,7-8H2/t20-,21-,22+/m0/s1.

What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-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-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 549.43 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(cyclopenten-1-yl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).