[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C24H31F3N4O3 — CID 36793934

IUPAC[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N4O3/c1-16(2)14-31-18(4)21(17(3)28-31)13-23(33)34-15-22(32)30-10-8-29(9-11-30)20-7-5-6-19(12-20)24(25,26)27/h5-7,12,16H,8-11,13-15H2,1-4H3
InChIKeyJGQSHGKDNCMANN-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.61
Rot. Bonds7

About [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 36793934) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID36793934
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Name[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H31F3N4O3/c1-16(2)14-31-18(4)21(17(3)28-31)13-23(33)34-15-22(32)30-10-8-29(9-11-30)20-7-5-6-19(12-20)24(25,26)27/h5-7,12,16H,8-11,13-15H2,1-4H3
InChIKeyJGQSHGKDNCMANN-UHFFFAOYSA-N
XLogP3.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55402912
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 16603831
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanone
CID 55702558
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55402839
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31872143
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 36793934) is [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is JGQSHGKDNCMANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-16(2)14-31-18(4)21(17(3)28-31)13-23(33)34-15-22(32)30-10-8-29(9-11-30)20-7-5-6-19(12-20)24(25,26)27/h5-7,12,16H,8-11,13-15H2,1-4H3.
What are the key properties of [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 480.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 36793934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).