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

C18H13ClF3NO3 — CID 1262979

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-1-11(2-4-13)9-12-10-16(24)23(17(12)25)14-5-7-15(8-6-14)26-18(20,21)22/h1-8,12H,9-10H2/t12-/m0/s1
InChIKeyJAQHMABQYHSGLK-LBPRGKRZSA-N
MW383.75 g/mol
LogP4.36
Rot. Bonds4

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

(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 1262979) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID1262979
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-1-11(2-4-13)9-12-10-16(24)23(17(12)25)14-5-7-15(8-6-14)26-18(20,21)22/h1-8,12H,9-10H2/t12-/m0/s1
InChIKeyJAQHMABQYHSGLK-LBPRGKRZSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
3-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpyrrolidine-2,5-dione
CID 2956902
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
1-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2865163
3-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2910200
3-[(4-chlorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2,5-dione
CID 2940398
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954
(3R)-3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
CID 1091337
(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
CID 6925610
(3S)-3-[(4-chlorophenyl)methyl]-1-pyridin-2-ylpyrrolidine-2,5-dione
CID 846260
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (CID 1262979) is (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is JAQHMABQYHSGLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-3-1-11(2-4-13)9-12-10-16(24)23(17(12)25)14-5-7-15(8-6-14)26-18(20,21)22/h1-8,12H,9-10H2/t12-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 383.75 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1262979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).