[(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

C28H30F6N2O3 — CID 46893735

IUPAC[(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
SMILESO=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C28H30F6N2O3/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/h1-8,19-20,23,35H,9-17H2/t19-,20+,23+,26-/m1/s1
InChIKeyULMQNKHGKFJUOP-ZNZMYEMYSA-N
MW556.55 g/mol
LogP5.34
Rot. Bonds5

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

[(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 (PubChem CID 46893735) has the molecular formula C28H30F6N2O3 and a molecular weight of 556.55 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.

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
PubChem CID46893735
Molecular FormulaC28H30F6N2O3
Molecular Weight556.55 g/mol
Exact Mass556.22
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
SMILESO=C([C@@H]1CNC[C@]12COCc1c(OCC(F)(F)F)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F
InChIInChI=1S/C28H30F6N2O3/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/h1-8,19-20,23,35H,9-17H2/t19-,20+,23+,26-/m1/s1
InChIKeyULMQNKHGKFJUOP-ZNZMYEMYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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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?
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 (CID 46893735) 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.
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?
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 is 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?
The InChIKey is ULMQNKHGKFJUOP-ZNZMYEMYSA-N. The full InChI is InChI=1S/C28H30F6N2O3/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/h1-8,19-20,23,35H,9-17H2/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?
[(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 has a molecular weight of 556.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 46893735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).