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

C22H20ClF6N3O5S — CID 59543486

IUPAC(2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H20ClF6N3O5S/c23-14-7-12(37-11-21(24,25)26)1-2-16(14)38(35,36)13-8-15(17(33)31-19(10-30)3-4-19)32(9-13)18(34)20(5-6-20)22(27,28)29/h1-2,7,13,15H,3-6,8-9,11H2,(H,31,33)/t13-,15+/m0/s1
InChIKeyJEIZTCMUVBAMTL-DZGCQCFKSA-N
MW587.93 g/mol
LogP3.54
Rot. Bonds7

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

(2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 59543486) has the molecular formula C22H20ClF6N3O5S and a molecular weight of 587.93 g/mol. Its IUPAC name is (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID59543486
Molecular FormulaC22H20ClF6N3O5S
Molecular Weight587.93 g/mol
Exact Mass587.07
IUPAC Name(2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C22H20ClF6N3O5S/c23-14-7-12(37-11-21(24,25)26)1-2-16(14)38(35,36)13-8-15(17(33)31-19(10-30)3-4-19)32(9-13)18(34)20(5-6-20)22(27,28)29/h1-2,7,13,15H,3-6,8-9,11H2,(H,31,33)/t13-,15+/m0/s1
InChIKeyJEIZTCMUVBAMTL-DZGCQCFKSA-N
XLogP3.54
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 59543486) is (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@H]2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JEIZTCMUVBAMTL-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H20ClF6N3O5S/c23-14-7-12(37-11-21(24,25)26)1-2-16(14)38(35,36)13-8-15(17(33)31-19(10-30)3-4-19)32(9-13)18(34)20(5-6-20)22(27,28)29/h1-2,7,13,15H,3-6,8-9,11H2,(H,31,33)/t13-,15+/m0/s1.
What are the key properties of (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 587.93 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).