1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid

C33H34F3NO6 — CID 22128680

IUPAC1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(COc1ccccc1)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H33NO4.C2HF3O2/c33-27(21-34-28-8-2-1-3-9-28)22-35-29-14-12-25(13-15-29)30-16-17-32-19-31(30)36-20-23-10-11-24-6-4-5-7-26(24)18-23;3-2(4,5)1(6)7/h1-15,18,27,30-33H,16-17,19-22H2;(H,6,7)
InChIKeyHUPCIUKKPMMROU-UHFFFAOYSA-N
MW597.63 g/mol
LogP5.95
Rot. Bonds10

About 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid

1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 22128680) has the molecular formula C33H34F3NO6 and a molecular weight of 597.63 g/mol. Its IUPAC name is 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID22128680
Molecular FormulaC33H34F3NO6
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Name1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(COc1ccccc1)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H33NO4.C2HF3O2/c33-27(21-34-28-8-2-1-3-9-28)22-35-29-14-12-25(13-15-29)30-16-17-32-19-31(30)36-20-23-10-11-24-6-4-5-7-26(24)18-23;3-2(4,5)1(6)7/h1-15,18,27,30-33H,16-17,19-22H2;(H,6,7)
InChIKeyHUPCIUKKPMMROU-UHFFFAOYSA-N
XLogP5.95
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid (CID 22128680) is 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(COc1ccccc1)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HUPCIUKKPMMROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4.C2HF3O2/c33-27(21-34-28-8-2-1-3-9-28)22-35-29-14-12-25(13-15-29)30-16-17-32-19-31(30)36-20-23-10-11-24-6-4-5-7-26(24)18-23;3-2(4,5)1(6)7/h1-15,18,27,30-33H,16-17,19-22H2;(H,6,7).
What are the key properties of 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid?
1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 597.63 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22128680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).