(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C32H33ClF3N3O8S — CID 59867957

IUPAC(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OCC(F)(F)F)c1
InChIInChI=1S/C32H33ClF3N3O8S/c1-18-6-10-26(46-5)23(12-18)32(38-16-20(40)14-25(38)29(41)37(2)3)22-13-19(33)7-9-24(22)39(30(32)42)48(43,44)28-11-8-21(45-4)15-27(28)47-17-31(34,35)36/h6-13,15,20,25,40H,14,16-17H2,1-5H3/t20-,25+,32?/m1/s1
InChIKeyPJFJYNPWQFLYIO-WDRSBOEYSA-N
MW712.14 g/mol
LogP4.11
Rot. Bonds9

About (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867957) has the molecular formula C32H33ClF3N3O8S and a molecular weight of 712.14 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867957
Molecular FormulaC32H33ClF3N3O8S
Molecular Weight712.14 g/mol
Exact Mass711.16
IUPAC Name(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OCC(F)(F)F)c1
InChIInChI=1S/C32H33ClF3N3O8S/c1-18-6-10-26(46-5)23(12-18)32(38-16-20(40)14-25(38)29(41)37(2)3)22-13-19(33)7-9-24(22)39(30(32)42)48(43,44)28-11-8-21(45-4)15-27(28)47-17-31(34,35)36/h6-13,15,20,25,40H,14,16-17H2,1-5H3/t20-,25+,32?/m1/s1
InChIKeyPJFJYNPWQFLYIO-WDRSBOEYSA-N
XLogP4.11
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.14
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-1-[5-chloro-3-(5-chloro-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867878
(2S,4R)-1-[1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-5-chloro-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867949
(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867835
3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid
CID 59867792
(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867854
3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxamide
CID 59867754
(2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867799
(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867805
(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-5-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-5-methylphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867844
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 67043832
(2S)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 59867793
(2S,4R)-1-[5-bromo-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxopyrrolo[2,3-b]pyridin-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 59867808

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867957) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OCC(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PJFJYNPWQFLYIO-WDRSBOEYSA-N. The full InChI is InChI=1S/C32H33ClF3N3O8S/c1-18-6-10-26(46-5)23(12-18)32(38-16-20(40)14-25(38)29(41)37(2)3)22-13-19(33)7-9-24(22)39(30(32)42)48(43,44)28-11-8-21(45-4)15-27(28)47-17-31(34,35)36/h6-13,15,20,25,40H,14,16-17H2,1-5H3/t20-,25+,32?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 712.14 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).