[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol

C28H33F6N3O3 — CID 138672725

IUPAC[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol
SMILESC[C@@]1(CO)CCCN1C1OC1c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F
InChIInChI=1S/C28H33F6N3O3/c1-26(17-38)9-2-10-37(26)25-24(40-25)21-5-3-19(13-22(21)29)23-6-4-20(14-35-23)39-15-18-7-11-36(12-8-18)16-27(30,31)28(32,33)34/h3-6,13-14,18,24-25,38H,2,7-12,15-17H2,1H3/t24?,25?,26-/m0/s1
InChIKeyLQPHBCJGIJUOKJ-WNMGUVTHSA-N
MW573.58 g/mol
LogP5.42
Rot. Bonds9

About [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol

[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol (PubChem CID 138672725) has the molecular formula C28H33F6N3O3 and a molecular weight of 573.58 g/mol. Its IUPAC name is [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol
PubChem CID138672725
Molecular FormulaC28H33F6N3O3
Molecular Weight573.58 g/mol
Exact Mass573.24
IUPAC Name[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol
SMILESC[C@@]1(CO)CCCN1C1OC1c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F
InChIInChI=1S/C28H33F6N3O3/c1-26(17-38)9-2-10-37(26)25-24(40-25)21-5-3-19(13-22(21)29)23-6-4-20(14-35-23)39-15-18-7-11-36(12-8-18)16-27(30,31)28(32,33)34/h3-6,13-14,18,24-25,38H,2,7-12,15-17H2,1H3/t24?,25?,26-/m0/s1
InChIKeyLQPHBCJGIJUOKJ-WNMGUVTHSA-N
XLogP5.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol (CID 138672725) is [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol is C[C@@]1(CO)CCCN1C1OC1c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cn2)cc1F.
What is the InChIKey of [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol?
The InChIKey is LQPHBCJGIJUOKJ-WNMGUVTHSA-N. The full InChI is InChI=1S/C28H33F6N3O3/c1-26(17-38)9-2-10-37(26)25-24(40-25)21-5-3-19(13-22(21)29)23-6-4-20(14-35-23)39-15-18-7-11-36(12-8-18)16-27(30,31)28(32,33)34/h3-6,13-14,18,24-25,38H,2,7-12,15-17H2,1H3/t24?,25?,26-/m0/s1.
What are the key properties of [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol?
[(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol has a molecular weight of 573.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]oxiran-2-yl]-2-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 138672725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).