(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide

C22H18ClF3N2O6 — CID 6568165

IUPAC(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O6/c1-32-15-7-4-11-17(18(15)33-2)21(31)34-20(11)28-14(6-8-16(28)29)19(30)27-10-3-5-13(23)12(9-10)22(24,25)26/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,27,30)/t14-,20-/m0/s1
InChIKeyHNBKFLMKTIMSBH-XOBRGWDASA-N
MW498.84 g/mol
LogP4.17
Rot. Bonds5

About (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 6568165) has the molecular formula C22H18ClF3N2O6 and a molecular weight of 498.84 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID6568165
Molecular FormulaC22H18ClF3N2O6
Molecular Weight498.84 g/mol
Exact Mass498.08
IUPAC Name(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N2O6/c1-32-15-7-4-11-17(18(15)33-2)21(31)34-20(11)28-14(6-8-16(28)29)19(30)27-10-3-5-13(23)12(9-10)22(24,25)26/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,27,30)/t14-,20-/m0/s1
InChIKeyHNBKFLMKTIMSBH-XOBRGWDASA-N
XLogP4.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 3479437
(2S)-N-(2,5-dichlorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 25426998
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 40911157
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 7083681
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 7084214
(2S)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 40911142
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 7083449
(2S)-2-[[(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 6851438
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 110427077
(2S)-N-(3,5-dichlorophenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 6575602

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide (CID 6568165) is (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is HNBKFLMKTIMSBH-XOBRGWDASA-N. The full InChI is InChI=1S/C22H18ClF3N2O6/c1-32-15-7-4-11-17(18(15)33-2)21(31)34-20(11)28-14(6-8-16(28)29)19(30)27-10-3-5-13(23)12(9-10)22(24,25)26/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,27,30)/t14-,20-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 498.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 6568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).