(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one

C21H28F3N3O3 — CID 25396098

IUPAC(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H28F3N3O3/c1-14(2)27-11-8-25-19(29)17(27)13-18(28)26-9-6-20(30,7-10-26)15-4-3-5-16(12-15)21(22,23)24/h3-5,12,14,17,30H,6-11,13H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyKIKCJSDNHZPVKK-KRWDZBQOSA-N
MW427.47 g/mol
LogP2.11
Rot. Bonds4

About (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one

(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one (PubChem CID 25396098) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
PubChem CID25396098
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCNC(=O)[C@@H]1CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H28F3N3O3/c1-14(2)27-11-8-25-19(29)17(27)13-18(28)26-9-6-20(30,7-10-26)15-4-3-5-16(12-15)21(22,23)24/h3-5,12,14,17,30H,6-11,13H2,1-2H3,(H,25,29)/t17-/m0/s1
InChIKeyKIKCJSDNHZPVKK-KRWDZBQOSA-N
XLogP2.11
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
5-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 131943491
(2S)-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 95897796
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 56901291
(3S)-4-methyl-3-[2-oxo-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]piperazin-2-one
CID 26325608
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(5-methyl-1H-indol-3-yl)ethanone
CID 172890602
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
(3S)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 95725542
3-[2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)piperazin-2-one
CID 45227876
2-[4-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]pyridazin-3-one
CID 160729827
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one (CID 25396098) is (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one is CC(C)N1CCNC(=O)[C@@H]1CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
The InChIKey is KIKCJSDNHZPVKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-14(2)27-11-8-25-19(29)17(27)13-18(28)26-9-6-20(30,7-10-26)15-4-3-5-16(12-15)21(22,23)24/h3-5,12,14,17,30H,6-11,13H2,1-2H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one?
(3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one has a molecular weight of 427.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 25396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).