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

C22H25ClF3N3O5S — CID 59543507

IUPAC(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H25ClF3N3O5S/c1-13(2)7-19(30)29-10-15(9-17(29)20(31)28-21(11-27)5-6-21)35(32,33)18-4-3-14(8-16(18)23)34-12-22(24,25)26/h3-4,8,13,15,17H,5-7,9-10,12H2,1-2H3,(H,28,31)/t15-,17+/m1/s1
InChIKeyMQIASAKHXCJOJF-WBVHZDCISA-N
MW535.97 g/mol
LogP3.24
Rot. Bonds8

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

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 59543507) has the molecular formula C22H25ClF3N3O5S and a molecular weight of 535.97 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID59543507
Molecular FormulaC22H25ClF3N3O5S
Molecular Weight535.97 g/mol
Exact Mass535.12
IUPAC Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H25ClF3N3O5S/c1-13(2)7-19(30)29-10-15(9-17(29)20(31)28-21(11-27)5-6-21)35(32,33)18-4-3-14(8-16(18)23)34-12-22(24,25)26/h3-4,8,13,15,17H,5-7,9-10,12H2,1-2H3,(H,28,31)/t15-,17+/m1/s1
InChIKeyMQIASAKHXCJOJF-WBVHZDCISA-N
XLogP3.24
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 59543507) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)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-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is MQIASAKHXCJOJF-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25ClF3N3O5S/c1-13(2)7-19(30)29-10-15(9-17(29)20(31)28-21(11-27)5-6-21)35(32,33)18-4-3-14(8-16(18)23)34-12-22(24,25)26/h3-4,8,13,15,17H,5-7,9-10,12H2,1-2H3,(H,28,31)/t15-,17+/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-methylbutanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 535.97 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).