3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

C28H33F3N2O4 — CID 139825502

IUPAC3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CCC(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1
InChIInChI=1S/C28H33F3N2O4/c29-28(30,31)24-6-3-5-23(18-24)21-10-12-32(13-11-21)19-25(34)20-37-26-7-2-1-4-22(26)8-9-27(35)33-14-16-36-17-15-33/h1-9,18,21,25,34H,10-17,19-20H2
InChIKeyVHZPCLQGJTZBMU-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.20
Rot. Bonds8

About 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 139825502) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID139825502
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Name3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1OCC(O)CN1CCC(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1
InChIInChI=1S/C28H33F3N2O4/c29-28(30,31)24-6-3-5-23(18-24)21-10-12-32(13-11-21)19-25(34)20-37-26-7-2-1-4-22(26)8-9-27(35)33-14-16-36-17-15-33/h1-9,18,21,25,34H,10-17,19-20H2
InChIKeyVHZPCLQGJTZBMU-UHFFFAOYSA-N
XLogP4.20
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
3-[2-[3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825543
3-[2-[2-hydroxy-3-[4-hydroxy-4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825593
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
(E)-3-[2-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1-pyridin-4-ylprop-2-en-1-one
CID 10384403
(3E)-3-[[2-[(2S)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]methylidene]oxolan-2-one
CID 58825293
5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 72705145

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 139825502) is 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccccc1OCC(O)CN1CCC(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1.
What is the InChIKey of 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is VHZPCLQGJTZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c29-28(30,31)24-6-3-5-23(18-24)21-10-12-32(13-11-21)19-25(34)20-37-26-7-2-1-4-22(26)8-9-27(35)33-14-16-36-17-15-33/h1-9,18,21,25,34H,10-17,19-20H2.
What are the key properties of 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 518.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 139825502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).