(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

C22H21ClF3N3O2 — CID 41270703

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c23-17-6-4-15(5-7-17)14-29-20(30)13-19(21(29)31)28-10-8-27(9-11-28)18-3-1-2-16(12-18)22(24,25)26/h1-7,12,19H,8-11,13-14H2/t19-/m0/s1
InChIKeyRXLCRNOMGALXHA-IBGZPJMESA-N
MW451.88 g/mol
LogP3.81
Rot. Bonds4

About (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 41270703) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID41270703
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c23-17-6-4-15(5-7-17)14-29-20(30)13-19(21(29)31)28-10-8-27(9-11-28)18-3-1-2-16(12-18)22(24,25)26/h1-7,12,19H,8-11,13-14H2/t19-/m0/s1
InChIKeyRXLCRNOMGALXHA-IBGZPJMESA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2689096
1-[(4-chlorophenyl)methyl]-3-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 17391217
(3R)-1-(3,4-dichlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1014242
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 2835886
1-[(4-chlorophenyl)methyl]-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 155114949
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1213267
1-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2988908
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 18078344
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
(3R)-1-(3-chlorophenyl)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1255850

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 41270703) is (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is RXLCRNOMGALXHA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-17-6-4-15(5-7-17)14-29-20(30)13-19(21(29)31)28-10-8-27(9-11-28)18-3-1-2-16(12-18)22(24,25)26/h1-7,12,19H,8-11,13-14H2/t19-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 451.88 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41270703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).