8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C29H33ClF3N3O3 — CID 123312389

IUPAC8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(CCc3cccc(Cl)c3)CC2)OC1=O
InChIInChI=1S/C29H33ClF3N3O3/c1-20-25(26(37)36-16-14-35(15-17-36)24-7-3-5-22(19-24)29(31,32)33)28(39-27(20)38)9-12-34(13-10-28)11-8-21-4-2-6-23(30)18-21/h2-7,18-19,26,37H,8-17H2,1H3
InChIKeyNBUSJOCVFVDKJV-UHFFFAOYSA-N
MW564.05 g/mol
LogP4.75
Rot. Bonds6

About 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 123312389) has the molecular formula C29H33ClF3N3O3 and a molecular weight of 564.05 g/mol. Its IUPAC name is 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID123312389
Molecular FormulaC29H33ClF3N3O3
Molecular Weight564.05 g/mol
Exact Mass563.22
IUPAC Name8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(CCc3cccc(Cl)c3)CC2)OC1=O
InChIInChI=1S/C29H33ClF3N3O3/c1-20-25(26(37)36-16-14-35(15-17-36)24-7-3-5-22(19-24)29(31,32)33)28(39-27(20)38)9-12-34(13-10-28)11-8-21-4-2-6-23(30)18-21/h2-7,18-19,26,37H,8-17H2,1H3
InChIKeyNBUSJOCVFVDKJV-UHFFFAOYSA-N
XLogP4.75
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one with MolForge

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Related Compounds

3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66551234
acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
CID 70606951
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10645076
1-(4-phenylbutan-2-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2846572
4-methylbenzenesulfonic acid;1-[2-(4-methyl-3-pentylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 44552876
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
1-[2-(3-hexyl-4-methylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 66907897
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
3-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 123312389) is 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC1=C(C(O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C2(CCN(CCc3cccc(Cl)c3)CC2)OC1=O.
What is the InChIKey of 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is NBUSJOCVFVDKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N3O3/c1-20-25(26(37)36-16-14-35(15-17-36)24-7-3-5-22(19-24)29(31,32)33)28(39-27(20)38)9-12-34(13-10-28)11-8-21-4-2-6-23(30)18-21/h2-7,18-19,26,37H,8-17H2,1H3.
What are the key properties of 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 564.05 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-chlorophenyl)ethyl]-4-[hydroxy-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 123312389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).