[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

C32H36F6N2O3 — CID 46892582

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892582) has the molecular formula C32H36F6N2O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 46892582
• Molecular Formula: C32H36F6N2O3
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.26
• IUPAC Name: [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
• SMILES: O=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1
• InChI: InChI=1S/C32H36F6N2O3/c33-26-6-2-1-4-22(26)21-10-13-40(27(14-21)20-8-11-31(34,35)12-9-20)29(41)25-15-39-17-30(25)18-42-16-23-24(30)5-3-7-28(23)43-19-32(36,37)38/h1-7,20-21,25,27,39H,8-19H2/t21-,25+,27+,30-/m1/s1
• InChIKey: PNKKVCVRDPGYGW-SZYSMEAISA-N
• XLogP: 6.35
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892582) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.

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

The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is O=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2F)C[C@H]1C1CCC(F)(F)CC1.

What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The InChIKey is PNKKVCVRDPGYGW-SZYSMEAISA-N. The full InChI is InChI=1S/C32H36F6N2O3/c33-26-6-2-1-4-22(26)21-10-13-40(27(14-21)20-8-11-31(34,35)12-9-20)29(41)25-15-39-17-30(25)18-42-16-23-24(30)5-3-7-28(23)43-19-32(36,37)38/h1-7,20-21,25,27,39H,8-19H2/t21-,25+,27+,30-/m1/s1.

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

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 610.64 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-(2-fluorophenyl)piperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).