4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C21H23F3N2O2S — CID 139667705

IUPAC4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CN2CCC(O)(c3cccs3)CC2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)16-3-1-4-17(12-16)26-14-15(11-19(26)27)13-25-8-6-20(28,7-9-25)18-5-2-10-29-18/h1-5,10,12,15,28H,6-9,11,13-14H2
InChIKeyYTFSZLUIOPNEMY-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.10
Rot. Bonds4

About 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 139667705) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID139667705
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CN2CCC(O)(c3cccs3)CC2)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)16-3-1-4-17(12-16)26-14-15(11-19(26)27)13-25-8-6-20(28,7-9-25)18-5-2-10-29-18/h1-5,10,12,15,28H,6-9,11,13-14H2
InChIKeyYTFSZLUIOPNEMY-UHFFFAOYSA-N
XLogP4.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-phenylpyrrolidin-2-one
CID 118779442
5-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 17456684
5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55652394
4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 122031768
3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 3809655
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
4-(2-ethylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 113188642
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55358543
(4S)-4-[[4-(3-hydroxyphenyl)piperidin-1-yl]methyl]-1-phenylpyrrolidin-2-one
CID 125156440
1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol
CID 143454319

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 139667705) is 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1CC(CN2CCC(O)(c3cccs3)CC2)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is YTFSZLUIOPNEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c22-21(23,24)16-3-1-4-17(12-16)26-14-15(11-19(26)27)13-25-8-6-20(28,7-9-25)18-5-2-10-29-18/h1-5,10,12,15,28H,6-9,11,13-14H2.
What are the key properties of 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 424.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-thiophen-2-ylpiperidin-1-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 139667705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).