(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C28H22F9N3O5S — CID 130366305

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccccc4OC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H22F9N3O5S/c29-26(30,31)18-11-15(17-3-1-2-4-20(17)45-28(35,36)37)5-6-21(18)46(43,44)16-12-19(22(41)39-24(14-38)7-8-24)40(13-16)23(42)25(9-10-25)27(32,33)34/h1-6,11,16,19H,7-10,12-13H2,(H,39,41)/t16-,19+/m1/s1
InChIKeyVBRMVCAVKHLMGM-APWZRJJASA-N
MW683.55 g/mol
LogP5.53
Rot. Bonds7

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366305) has the molecular formula C28H22F9N3O5S and a molecular weight of 683.55 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366305
Molecular FormulaC28H22F9N3O5S
Molecular Weight683.55 g/mol
Exact Mass683.11
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccccc4OC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H22F9N3O5S/c29-26(30,31)18-11-15(17-3-1-2-4-20(17)45-28(35,36)37)5-6-21(18)46(43,44)16-12-19(22(41)39-24(14-38)7-8-24)40(13-16)23(42)25(9-10-25)27(32,33)34/h1-6,11,16,19H,7-10,12-13H2,(H,39,41)/t16-,19+/m1/s1
InChIKeyVBRMVCAVKHLMGM-APWZRJJASA-N
XLogP5.53
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10689339, Example 7
CID 130366169
US10689339, Example 5
CID 130366243
US10689339, Example 6
CID 130366195
US10689339, Example 38
CID 130366531
US10689339, Example 40
CID 130366578
US10689339, Example 22
CID 130382250
US10689339, Example 20
CID 130382325
US10689339, Example 45
CID 130382381
US10689339, Example 42
CID 130382412
(2S,4R)-4-[4-(2,2,2-Trifluoro-ethoxy)-2-trifluoromethyl-benzenesulfonyl]-1-(1-trifluoromethyl-cyclopropanecarbonyl)-pyrrolidine-2-carboxylic Acid (1-cyano-cyclopropyl)-amide
CID 59543587
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543630
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543672

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366305) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccccc4OC(F)(F)F)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is VBRMVCAVKHLMGM-APWZRJJASA-N. The full InChI is InChI=1S/C28H22F9N3O5S/c29-26(30,31)18-11-15(17-3-1-2-4-20(17)45-28(35,36)37)5-6-21(18)46(43,44)16-12-19(22(41)39-24(14-38)7-8-24)40(13-16)23(42)25(9-10-25)27(32,33)34/h1-6,11,16,19H,7-10,12-13H2,(H,39,41)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 683.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).