(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

C23H27ClF3N3O5S — CID 46946028

IUPAC(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C(C)(C)C)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H27ClF3N3O5S/c1-13(23(25,26)27)35-14-5-6-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2,3)4/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,29,31)/t13-,15+,17+/m0/s1
InChIKeyDRDGLBWAZIDCCP-YSVLISHTSA-N
MW550.00 g/mol
LogP3.63
Rot. Bonds6

About (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide

(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 46946028) has the molecular formula C23H27ClF3N3O5S and a molecular weight of 550.00 g/mol. Its IUPAC name is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID46946028
Molecular FormulaC23H27ClF3N3O5S
Molecular Weight550.00 g/mol
Exact Mass549.13
IUPAC Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C(C)(C)C)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H27ClF3N3O5S/c1-13(23(25,26)27)35-14-5-6-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2,3)4/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,29,31)/t13-,15+,17+/m0/s1
InChIKeyDRDGLBWAZIDCCP-YSVLISHTSA-N
XLogP3.63
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.00
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide (CID 46946028) is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C(C)(C)C)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is DRDGLBWAZIDCCP-YSVLISHTSA-N. The full InChI is InChI=1S/C23H27ClF3N3O5S/c1-13(23(25,26)27)35-14-5-6-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2,3)4/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,29,31)/t13-,15+,17+/m0/s1.
What are the key properties of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide?
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 550.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46946028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).