(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C25H27F3N4O3 — CID 31016483

IUPAC(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-2-32-22(34)16-24(23(32)35,18-6-5-7-19(14-18)25(26,27)28)15-21(33)31-12-10-30(11-13-31)17-20-8-3-4-9-29-20/h3-9,14H,2,10-13,15-17H2,1H3/t24-/m1/s1
InChIKeyCNKXILSMVRRUDV-XMMPIXPASA-N
MW488.51 g/mol
LogP2.85
Rot. Bonds6

About (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 31016483) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID31016483
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H27F3N4O3/c1-2-32-22(34)16-24(23(32)35,18-6-5-7-19(14-18)25(26,27)28)15-21(33)31-12-10-30(11-13-31)17-20-8-3-4-9-29-20/h3-9,14H,2,10-13,15-17H2,1H3/t24-/m1/s1
InChIKeyCNKXILSMVRRUDV-XMMPIXPASA-N
XLogP2.85
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 31016481
(3R)-N,N-diethyl-1-[2-[(3S)-1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 26277605
2-[(3S)-1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-[(3-propyl-1H-pyrazol-5-yl)methyl]acetamide
CID 42479669
(3S)-3-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 42210715
(3S)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42379886
ethyl 4-[2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45209109
ethyl 4-[2-[(3S)-1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 26342803
2-[1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(2-pyrazolidin-4-ylethyl)acetamide
CID 74793256
(3R)-3-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 29085729
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 74228046
2-[(3R)-2,5-dioxo-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]acetic acid
CID 125170964
3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 31016483) is (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is CCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is CNKXILSMVRRUDV-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-2-32-22(34)16-24(23(32)35,18-6-5-7-19(14-18)25(26,27)28)15-21(33)31-12-10-30(11-13-31)17-20-8-3-4-9-29-20/h3-9,14H,2,10-13,15-17H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
(3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 488.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-[2-oxo-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 31016483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).