(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C37H37Cl3F5N3O8S — CID 134284021

IUPAC(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C37H37Cl3F5N3O8S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(57(53,54)18-21-7-9-26(55-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)56-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31+/m1/s1
InChIKeyOBSDQVAMXNUIKC-ITGKQZKFSA-N
MW885.13 g/mol
LogP6.25
Rot. Bonds16

About (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 134284021) has the molecular formula C37H37Cl3F5N3O8S and a molecular weight of 885.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID134284021
Molecular FormulaC37H37Cl3F5N3O8S
Molecular Weight885.13 g/mol
Exact Mass883.13
IUPAC Name(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C37H37Cl3F5N3O8S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(57(53,54)18-21-7-9-26(55-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)56-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31+/m1/s1
InChIKeyOBSDQVAMXNUIKC-ITGKQZKFSA-N
XLogP6.25
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.13
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11001555, Example 5
CID 134283967
US11001555, Example 7
CID 134283968
US11001555, Example 2
CID 134283985
US11001555, Example 18
CID 134284155
US11001555, Example 13
CID 138720760
US11001555, Example 19
CID 162369001
US10865182, Example 11
CID 134200021
US10870623, Example 18
CID 134283872
US10870623, Example 3
CID 134283873
US10870623, Example 12
CID 134283885
US10870623, Example 5
CID 134283891
US11001555, Example 3
CID 134283977

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 134284021) is (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@@H](Cc3cccc(Cl)c3)Oc3cc(Cl)cc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is OBSDQVAMXNUIKC-ITGKQZKFSA-N. The full InChI is InChI=1S/C37H37Cl3F5N3O8S/c1-20(2)31(32(49)37(44,45)35(52)46-19-36(41,42)43)47-33(50)29-16-28(57(53,54)18-21-7-9-26(55-3)10-8-21)17-48(29)34(51)30(12-22-5-4-6-23(38)11-22)56-27-14-24(39)13-25(40)15-27/h4-11,13-15,20,28-31H,12,16-19H2,1-3H3,(H,46,52)(H,47,50)/t28-,29+,30-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 885.13 g/mol, XLogP of 6.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134284021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).