(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C31H30F7N3O3 — CID 71525738

About (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 71525738) has the molecular formula C31H30F7N3O3 and a molecular weight of 625.59 g/mol. Its IUPAC name is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• PubChem CID: 71525738
• Molecular Formula: C31H30F7N3O3
• Molecular Weight: 625.59 g/mol
• Exact Mass: 625.22
• IUPAC Name: (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
• InChI: InChI=1S/C31H30F7N3O3/c1-15(2)19-11-21(26(43-5)13-23(19)32)22-14-39-27(40(3)4)12-20(22)24-6-7-25-28(44-29(42)41(24)25)16-8-17(30(33,34)35)10-18(9-16)31(36,37)38/h8-15,24-25,28H,6-7H2,1-5H3/t24-,25-,28+/m0/s1
• InChIKey: XTGSGBXFQNIZMO-PNIUZAESSA-N
• XLogP: 8.52
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.59
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 71525738) is (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is COc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.

What is the InChIKey of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?

The InChIKey is XTGSGBXFQNIZMO-PNIUZAESSA-N. The full InChI is InChI=1S/C31H30F7N3O3/c1-15(2)19-11-21(26(43-5)13-23(19)32)22-14-39-27(40(3)4)12-20(22)24-6-7-25-28(44-29(42)41(24)25)16-8-17(30(33,34)35)10-18(9-16)31(36,37)38/h8-15,24-25,28H,6-7H2,1-5H3/t24-,25-,28+/m0/s1.

What are the key properties of (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-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-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 625.59 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 71525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).