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

C32H39F3N2O3 — CID 46892963

IUPAC[(2S,4R)-2-cyclohexyl-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]1C1CCCCC1
InChIInChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-29-13-7-12-26-25(29)18-39-20-31(26)19-36-17-27(31)30(38)37-15-14-24(22-8-3-1-4-9-22)16-28(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36H,2,5-6,10-11,14-21H2/t24-,27+,28+,31-/m1/s1
InChIKeyAAIIZRSAKULZEM-NBFBOCTJSA-N
MW556.67 g/mol
LogP5.97
Rot. Bonds5

About [(2S,4R)-2-cyclohexyl-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-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892963) has the molecular formula C32H39F3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-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-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892963
Molecular FormulaC32H39F3N2O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name[(2S,4R)-2-cyclohexyl-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]1C1CCCCC1
InChIInChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-29-13-7-12-26-25(29)18-39-20-31(26)19-36-17-27(31)30(38)37-15-14-24(22-8-3-1-4-9-22)16-28(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36H,2,5-6,10-11,14-21H2/t24-,27+,28+,31-/m1/s1
InChIKeyAAIIZRSAKULZEM-NBFBOCTJSA-N
XLogP5.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-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-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892963) is [(2S,4R)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-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 AAIIZRSAKULZEM-NBFBOCTJSA-N. The full InChI is InChI=1S/C32H39F3N2O3/c33-32(34,35)21-40-29-13-7-12-26-25(29)18-39-20-31(26)19-36-17-27(31)30(38)37-15-14-24(22-8-3-1-4-9-22)16-28(37)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,23-24,27-28,36H,2,5-6,10-11,14-21H2/t24-,27+,28+,31-/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-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-cyclohexyl-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 556.67 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-cyclohexyl-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 46892963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).