(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C23H25F6N3O5S — CID 59543672

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F6N3O5S/c1-20(2,3)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1
InChIKeyCSBZCSUQYJOROT-ZBFHGGJFSA-N
MW569.52 g/mol
LogP3.61
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543672) has the molecular formula C23H25F6N3O5S and a molecular weight of 569.52 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543672
Molecular FormulaC23H25F6N3O5S
Molecular Weight569.52 g/mol
Exact Mass569.14
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F6N3O5S/c1-20(2,3)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1
InChIKeyCSBZCSUQYJOROT-ZBFHGGJFSA-N
XLogP3.61
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543672) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(C)(C)C(=O)N1C[C@H](S(=O)(=O)c2ccc(OCC(F)(F)F)cc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CSBZCSUQYJOROT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H25F6N3O5S/c1-20(2,3)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-5-4-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h4-5,8,14,16H,6-7,9-10,12H2,1-3H3,(H,31,33)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 569.52 g/mol, XLogP of 3.61, 6 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)-1-(2,2-dimethylpropanoyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).