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

C19H20F3N3O4S — CID 46947784

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H20F3N3O4S/c1-2-16(26)25-10-12(9-14(25)17(27)24-18(11-23)7-8-18)30(28,29)15-6-4-3-5-13(15)19(20,21)22/h3-6,12,14H,2,7-10H2,1H3,(H,24,27)/t12-,14+/m1/s1
InChIKeyUTUGQIBUHNZZII-OCCSQVGLSA-N
MW443.45 g/mol
LogP2.03
Rot. Bonds5

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46947784) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46947784
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H20F3N3O4S/c1-2-16(26)25-10-12(9-14(25)17(27)24-18(11-23)7-8-18)30(28,29)15-6-4-3-5-13(15)19(20,21)22/h3-6,12,14H,2,7-10H2,1H3,(H,24,27)/t12-,14+/m1/s1
InChIKeyUTUGQIBUHNZZII-OCCSQVGLSA-N
XLogP2.03
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46947784) is (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UTUGQIBUHNZZII-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-2-16(26)25-10-12(9-14(25)17(27)24-18(11-23)7-8-18)30(28,29)15-6-4-3-5-13(15)19(20,21)22/h3-6,12,14H,2,7-10H2,1H3,(H,24,27)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-propanoyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46947784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).