(3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

C26H27F5N2O3 — CID 15952645

About (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one

(3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (PubChem CID 15952645) has the molecular formula C26H27F5N2O3 and a molecular weight of 510.50 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.

Molecular Properties

• Compound Name: (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
• PubChem CID: 15952645
• Molecular Formula: C26H27F5N2O3
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.19
• IUPAC Name: (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C26H27F5N2O3/c1-14(2)11-20(25(35)33-12-19(28)23-22(33)21(34)13-36-23)32-24(26(29,30)31)17-5-3-15(4-6-17)16-7-9-18(27)10-8-16/h3-10,14,19-20,22-24,32H,11-13H2,1-2H3/t19-,20-,22+,23+,24-/m0/s1
• InChIKey: YVSZESFQPWOZML-TUUUKBQOSA-N
• XLogP: 4.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?

The IUPAC name of (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one (CID 15952645) is (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one.

What is the SMILES notation for (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?

The canonical SMILES for (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21.

What is the InChIKey of (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?

The InChIKey is YVSZESFQPWOZML-TUUUKBQOSA-N. The full InChI is InChI=1S/C26H27F5N2O3/c1-14(2)11-20(25(35)33-12-19(28)23-22(33)21(34)13-36-23)32-24(26(29,30)31)17-5-3-15(4-6-17)16-7-9-18(27)10-8-16/h3-10,14,19-20,22-24,32H,11-13H2,1-2H3/t19-,20-,22+,23+,24-/m0/s1.

What are the key properties of (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one?

(3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one has a molecular weight of 510.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS)-6-fluoro-4-[(2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino]pentanoyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-3-one is sourced from PubChem (CID 15952645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).