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

C27H23F6N3O5S — CID 130382325

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]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)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H23F6N3O5S/c28-26(29,30)25(11-12-25)23(38)36-14-18(13-20(36)22(37)35-24(15-34)9-10-24)42(39,40)17-7-5-16(6-8-17)19-3-1-2-4-21(19)41-27(31,32)33/h1-8,18,20H,9-14H2,(H,35,37)/t18-,20+/m1/s1
InChIKeyXUBPHRIUXKLEFG-QUCCMNQESA-N
MW615.55 g/mol
LogP4.51
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130382325) has the molecular formula C27H23F6N3O5S and a molecular weight of 615.55 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130382325
Molecular FormulaC27H23F6N3O5S
Molecular Weight615.55 g/mol
Exact Mass615.13
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]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)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H23F6N3O5S/c28-26(29,30)25(11-12-25)23(38)36-14-18(13-20(36)22(37)35-24(15-34)9-10-24)42(39,40)17-7-5-16(6-8-17)19-3-1-2-4-21(19)41-27(31,32)33/h1-8,18,20H,9-14H2,(H,35,37)/t18-,20+/m1/s1
InChIKeyXUBPHRIUXKLEFG-QUCCMNQESA-N
XLogP4.51
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(2-(trifluoromethoxy)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711361
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 22
CID 130382250
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130382325) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[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-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]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)cc3)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XUBPHRIUXKLEFG-QUCCMNQESA-N. The full InChI is InChI=1S/C27H23F6N3O5S/c28-26(29,30)25(11-12-25)23(38)36-14-18(13-20(36)22(37)35-24(15-34)9-10-24)42(39,40)17-7-5-16(6-8-17)19-3-1-2-4-21(19)41-27(31,32)33/h1-8,18,20H,9-14H2,(H,35,37)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-[2-(trifluoromethoxy)phenyl]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 615.55 g/mol, XLogP of 4.51, 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]phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130382325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).