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

C32H37F5N2O3 — CID 46892588

IUPAC[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C32H37F5N2O3/c33-31(34)12-9-22(10-13-31)27-15-23(21-5-2-1-3-6-21)11-14-39(27)29(40)26-16-38-18-30(26)19-41-17-24-25(30)7-4-8-28(24)42-20-32(35,36)37/h1-8,22-23,26-27,38H,9-20H2/t23-,26+,27+,30-/m1/s1
InChIKeyLQZDUTOZPQIMKU-PLTSLIBNSA-N
MW592.65 g/mol
LogP6.22
Rot. Bonds5

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-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-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892588) has the molecular formula C32H37F5N2O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-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-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892588
Molecular FormulaC32H37F5N2O3
Molecular Weight592.65 g/mol
Exact Mass592.27
IUPAC Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C32H37F5N2O3/c33-31(34)12-9-22(10-13-31)27-15-23(21-5-2-1-3-6-21)11-14-39(27)29(40)26-16-38-18-30(26)19-41-17-24-25(30)7-4-8-28(24)42-20-32(35,36)37/h1-8,22-23,26-27,38H,9-20H2/t23-,26+,27+,30-/m1/s1
InChIKeyLQZDUTOZPQIMKU-PLTSLIBNSA-N
XLogP6.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-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-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892588) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1.
What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is LQZDUTOZPQIMKU-PLTSLIBNSA-N. The full InChI is InChI=1S/C32H37F5N2O3/c33-31(34)12-9-22(10-13-31)27-15-23(21-5-2-1-3-6-21)11-14-39(27)29(40)26-16-38-18-30(26)19-41-17-24-25(30)7-4-8-28(24)42-20-32(35,36)37/h1-8,22-23,26-27,38H,9-20H2/t23-,26+,27+,30-/m1/s1.
What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-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-phenylpiperidin-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 592.65 g/mol, XLogP of 6.22, 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-phenylpiperidin-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 46892588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).