1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

C23H21ClF3N3O4 — CID 2947350

IUPAC1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C23H21ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h2-8,11,14H,1,9-10,12-13H2,(H,28,33)(H,29,31)
InChIKeyQGGQCHPHKUXJLR-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.03
Rot. Bonds8

About 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 2947350) has the molecular formula C23H21ClF3N3O4 and a molecular weight of 495.89 g/mol. Its IUPAC name is 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID2947350
Molecular FormulaC23H21ClF3N3O4
Molecular Weight495.89 g/mol
Exact Mass495.12
IUPAC Name1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C23H21ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h2-8,11,14H,1,9-10,12-13H2,(H,28,33)(H,29,31)
InChIKeyQGGQCHPHKUXJLR-UHFFFAOYSA-N
XLogP4.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (CID 2947350) is 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is QGGQCHPHKUXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4/c1-2-9-28-22(33)14-10-21(32)30(12-14)16-4-6-17(7-5-16)34-13-20(31)29-15-3-8-19(24)18(11-15)23(25,26)27/h2-8,11,14H,1,9-10,12-13H2,(H,28,33)(H,29,31).
What are the key properties of 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 2947350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).