[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

C27H31F3N2O3 — CID 46891929

IUPAC[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-34-24-9-5-8-22-21(24)15-35-17-26(22)16-31-14-23(26)25(33)32-11-10-19(18-6-3-2-4-7-18)12-20(32)13-27(28,29)30/h2-9,19-20,23,31H,10-17H2,1H3/t19-,20+,23+,26-/m1/s1
InChIKeyLVJRQUFLWXMWLR-ZNZMYEMYSA-N
MW488.55 g/mol
LogP4.41
Rot. Bonds4

About [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone

[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (PubChem CID 46891929) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
PubChem CID46891929
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C27H31F3N2O3/c1-34-24-9-5-8-22-21(24)15-35-17-26(22)16-31-14-23(26)25(33)32-11-10-19(18-6-3-2-4-7-18)12-20(32)13-27(28,29)30/h2-9,19-20,23,31H,10-17H2,1H3/t19-,20+,23+,26-/m1/s1
InChIKeyLVJRQUFLWXMWLR-ZNZMYEMYSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The IUPAC name of [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone (CID 46891929) is [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is COc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F.
What is the InChIKey of [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
The InChIKey is LVJRQUFLWXMWLR-ZNZMYEMYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-34-24-9-5-8-22-21(24)15-35-17-26(22)16-31-14-23(26)25(33)32-11-10-19(18-6-3-2-4-7-18)12-20(32)13-27(28,29)30/h2-9,19-20,23,31H,10-17H2,1H3/t19-,20+,23+,26-/m1/s1.
What are the key properties of [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone?
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46891929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).