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

C28H25F6N3O5S — CID 130382250

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C28H25F6N3O5S/c1-16-12-17(19-4-2-3-5-21(19)42-28(32,33)34)6-7-22(16)43(40,41)18-13-20(23(38)36-25(15-35)8-9-25)37(14-18)24(39)26(10-11-26)27(29,30)31/h2-7,12,18,20H,8-11,13-14H2,1H3,(H,36,38)/t18-,20+/m1/s1
InChIKeyYMPIBLPHUZLMCR-QUCCMNQESA-N
MW629.58 g/mol
LogP4.82
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130382250) has the molecular formula C28H25F6N3O5S and a molecular weight of 629.58 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130382250
Molecular FormulaC28H25F6N3O5S
Molecular Weight629.58 g/mol
Exact Mass629.14
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C28H25F6N3O5S/c1-16-12-17(19-4-2-3-5-21(19)42-28(32,33)34)6-7-22(16)43(40,41)18-13-20(23(38)36-25(15-35)8-9-25)37(14-18)24(39)26(10-11-26)27(29,30)31/h2-7,12,18,20H,8-11,13-14H2,1H3,(H,36,38)/t18-,20+/m1/s1
InChIKeyYMPIBLPHUZLMCR-QUCCMNQESA-N
XLogP4.82
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]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 4
CID 130366305
US10689339, Example 6
CID 130366195
US10689339, Example 38
CID 130366531
US10689339, Example 40
CID 130366578
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-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130382250) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is YMPIBLPHUZLMCR-QUCCMNQESA-N. The full InChI is InChI=1S/C28H25F6N3O5S/c1-16-12-17(19-4-2-3-5-21(19)42-28(32,33)34)6-7-22(16)43(40,41)18-13-20(23(38)36-25(15-35)8-9-25)37(14-18)24(39)26(10-11-26)27(29,30)31/h2-7,12,18,20H,8-11,13-14H2,1H3,(H,36,38)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 629.58 g/mol, XLogP of 4.82, 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-[2-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130382250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).