3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile

C28H17F9N2O2 — CID 71525463

About 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile

3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 71525463) has the molecular formula C28H17F9N2O2 and a molecular weight of 584.44 g/mol. Its IUPAC name is 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 71525463
• Molecular Formula: C28H17F9N2O2
• Molecular Weight: 584.44 g/mol
• Exact Mass: 584.11
• IUPAC Name: 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1cccc(-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)c1
• InChI: InChI=1S/C28H17F9N2O2/c29-26(30,31)17-4-5-20(15-3-1-2-14(8-15)13-38)21(12-17)22-6-7-23-24(41-25(40)39(22)23)16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h1-5,8-12,22-24H,6-7H2/t22-,23-,24+/m0/s1
• InChIKey: KEDSCISGJUZOKI-KMDXXIMOSA-N
• XLogP: 8.68
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.44
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile (CID 71525463) is 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-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)c1.

What is the InChIKey of 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is KEDSCISGJUZOKI-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H17F9N2O2/c29-26(30,31)17-4-5-20(15-3-1-2-14(8-15)13-38)21(12-17)22-6-7-23-24(41-25(40)39(22)23)16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h1-5,8-12,22-24H,6-7H2/t22-,23-,24+/m0/s1.

What are the key properties of 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile?

3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 584.44 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 71525463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).