(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol

C29H37F4N3O3 — CID 138672543

IUPAC(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol
SMILESC[C@H]1C[C@@H](O)CN1C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C29H37F4N3O3/c1-19-13-22(37)16-36(19)27(38)21-3-5-24(25(30)14-21)26-6-4-23(15-34-26)39-17-20-7-11-35(12-8-20)18-28(9-2-10-28)29(31,32)33/h3-6,14-15,19-20,22,27,37-38H,2,7-13,16-18H2,1H3/t19-,22+,27?/m0/s1
InChIKeyGHFIGLANUKTALX-ABFOWBEASA-N
MW551.63 g/mol
LogP5.16
Rot. Bonds8

About (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol

(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol (PubChem CID 138672543) has the molecular formula C29H37F4N3O3 and a molecular weight of 551.63 g/mol. Its IUPAC name is (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol
PubChem CID138672543
Molecular FormulaC29H37F4N3O3
Molecular Weight551.63 g/mol
Exact Mass551.28
IUPAC Name(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol
SMILESC[C@H]1C[C@@H](O)CN1C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C29H37F4N3O3/c1-19-13-22(37)16-36(19)27(38)21-3-5-24(25(30)14-21)26-6-4-23(15-34-26)39-17-20-7-11-35(12-8-20)18-28(9-2-10-28)29(31,32)33/h3-6,14-15,19-20,22,27,37-38H,2,7-13,16-18H2,1H3/t19-,22+,27?/m0/s1
InChIKeyGHFIGLANUKTALX-ABFOWBEASA-N
XLogP5.16
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol (CID 138672543) is (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol is C[C@H]1C[C@@H](O)CN1C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1.
What is the InChIKey of (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol?
The InChIKey is GHFIGLANUKTALX-ABFOWBEASA-N. The full InChI is InChI=1S/C29H37F4N3O3/c1-19-13-22(37)16-36(19)27(38)21-3-5-24(25(30)14-21)26-6-4-23(15-34-26)39-17-20-7-11-35(12-8-20)18-28(9-2-10-28)29(31,32)33/h3-6,14-15,19-20,22,27,37-38H,2,7-13,16-18H2,1H3/t19-,22+,27?/m0/s1.
What are the key properties of (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol?
(3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol has a molecular weight of 551.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-hydroxymethyl]-5-methylpyrrolidin-3-ol is sourced from PubChem (CID 138672543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).