(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide

C22H23ClF3N3O6S — CID 59543652

IUPAC(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)COC1
InChIInChI=1S/C22H23ClF3N3O6S/c1-20(10-34-11-20)19(31)29-8-14(7-16(29)18(30)28-21(9-27)4-5-21)36(32,33)17-3-2-13(6-15(17)23)35-12-22(24,25)26/h2-3,6,14,16H,4-5,7-8,10-12H2,1H3,(H,28,30)/t14-,16+/m1/s1
InChIKeyGCIXULHRIUNKEG-ZBFHGGJFSA-N
MW549.96 g/mol
LogP2.23
Rot. Bonds7

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59543652) has the molecular formula C22H23ClF3N3O6S and a molecular weight of 549.96 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59543652
Molecular FormulaC22H23ClF3N3O6S
Molecular Weight549.96 g/mol
Exact Mass549.09
IUPAC Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)COC1
InChIInChI=1S/C22H23ClF3N3O6S/c1-20(10-34-11-20)19(31)29-8-14(7-16(29)18(30)28-21(9-27)4-5-21)36(32,33)17-3-2-13(6-15(17)23)35-12-22(24,25)26/h2-3,6,14,16H,4-5,7-8,10-12H2,1H3,(H,28,30)/t14-,16+/m1/s1
InChIKeyGCIXULHRIUNKEG-ZBFHGGJFSA-N
XLogP2.23
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.96
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide (CID 59543652) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide is CC1(C(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)COC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is GCIXULHRIUNKEG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23ClF3N3O6S/c1-20(10-34-11-20)19(31)29-8-14(7-16(29)18(30)28-21(9-27)4-5-21)36(32,33)17-3-2-13(6-15(17)23)35-12-22(24,25)26/h2-3,6,14,16H,4-5,7-8,10-12H2,1H3,(H,28,30)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 549.96 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).