(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid

C33H37F3N2O6 — CID 122461706

IUPAC(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(OCC2CNC2)c1
InChIInChI=1S/C31H36N2O4.C2HF3O2/c34-30(37-22-25-14-16-33(17-15-25)21-24-8-3-1-4-9-24)31(35,27-10-5-2-6-11-27)28-12-7-13-29(18-28)36-23-26-19-32-20-26;3-2(4,5)1(6)7/h1-13,18,25-26,32,35H,14-17,19-23H2;(H,6,7)
InChIKeyPUJDVODSRHBWHA-UHFFFAOYSA-N
MW614.66 g/mol
LogP4.61
Rot. Bonds10

About (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid

(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 122461706) has the molecular formula C33H37F3N2O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
PubChem CID122461706
Molecular FormulaC33H37F3N2O6
Molecular Weight614.66 g/mol
Exact Mass614.26
IUPAC Name(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(OCC2CNC2)c1
InChIInChI=1S/C31H36N2O4.C2HF3O2/c34-30(37-22-25-14-16-33(17-15-25)21-24-8-3-1-4-9-24)31(35,27-10-5-2-6-11-27)28-12-7-13-29(18-28)36-23-26-19-32-20-26;3-2(4,5)1(6)7/h1-13,18,25-26,32,35H,14-17,19-23H2;(H,6,7)
InChIKeyPUJDVODSRHBWHA-UHFFFAOYSA-N
XLogP4.61
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.66
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[[3-[2-[(1-benzylpiperidin-4-yl)methoxy]-1-hydroxy-2-oxo-1-phenylethyl]phenoxy]methyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 135158596
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-phenyl-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]acetate
CID 134169268
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
(1-benzylpiperidin-4-yl)methyl 2-[3-(3-formamidopropylcarbamoyl)phenyl]-2-hydroxy-2-phenylacetate
CID 145136063
(1-benzylpiperidin-4-yl) (2S)-2-[3-(3-aminopropoxy)phenyl]-2-hydroxy-2-phenylacetate;dihydrochloride
CID 131749206
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
CID 122455896
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
CID 135158595
[1-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]methyl 2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 167055124
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122455409
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
CID 122461733
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122461620

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 122461706) is (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCC1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)c1cccc(OCC2CNC2)c1.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid?
The InChIKey is PUJDVODSRHBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4.C2HF3O2/c34-30(37-22-25-14-16-33(17-15-25)21-24-8-3-1-4-9-24)31(35,27-10-5-2-6-11-27)28-12-7-13-29(18-28)36-23-26-19-32-20-26;3-2(4,5)1(6)7/h1-13,18,25-26,32,35H,14-17,19-23H2;(H,6,7).
What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid?
(1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 614.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl 2-[3-(azetidin-3-ylmethoxy)phenyl]-2-hydroxy-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).