[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid

C30H31F9N2O5 — CID 46893734

About [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid

[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 46893734) has the molecular formula C30H31F9N2O5 and a molecular weight of 670.57 g/mol. Its IUPAC name is [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 46893734
• Molecular Formula: C30H31F9N2O5
• Molecular Weight: 670.57 g/mol
• Exact Mass: 670.21
• IUPAC Name: [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
• InChI: InChI=1S/C28H30F6N2O3.C2HF3O2/c29-27(30,31)12-20-11-19(18-5-2-1-3-6-18)9-10-36(20)25(37)23-13-35-15-26(23)16-38-14-21-22(26)7-4-8-24(21)39-17-28(32,33)34;3-2(4,5)1(6)7/h1-8,19-20,23,35H,9-17H2;(H,6,7)/t19-,20+,23+,26-;/m1./s1
• InChIKey: YTXKDNRYWOCHJN-UWKZZVNKSA-N
• XLogP: 5.98
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid (CID 46893734) is [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.

What is the InChIKey of [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is YTXKDNRYWOCHJN-UWKZZVNKSA-N. The full InChI is InChI=1S/C28H30F6N2O3.C2HF3O2/c29-27(30,31)12-20-11-19(18-5-2-1-3-6-18)9-10-36(20)25(37)23-13-35-15-26(23)16-38-14-21-22(26)7-4-8-24(21)39-17-28(32,33)34;3-2(4,5)1(6)7/h1-8,19-20,23,35H,9-17H2;(H,6,7)/t19-,20+,23+,26-;/m1./s1.

What are the key properties of [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid?

[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 670.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46893734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).