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

C23H26F3N3O4S — CID 46946410

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCCCC2)CC1
InChIInChI=1S/C23H26F3N3O4S/c24-23(25,26)17-8-4-5-9-19(17)34(32,33)16-12-18(20(30)28-22(14-27)10-11-22)29(13-16)21(31)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,28,30)/t16-,18+/m1/s1
InChIKeyPFPPDMYWABQOTH-AEFFLSMTSA-N
MW497.54 g/mol
LogP3.20
Rot. Bonds5

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46946410) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46946410
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCCCC2)CC1
InChIInChI=1S/C23H26F3N3O4S/c24-23(25,26)17-8-4-5-9-19(17)34(32,33)16-12-18(20(30)28-22(14-27)10-11-22)29(13-16)21(31)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,28,30)/t16-,18+/m1/s1
InChIKeyPFPPDMYWABQOTH-AEFFLSMTSA-N
XLogP3.20
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946224
(2S,4R)-4-benzenesulfonyl-1-benzoyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543520
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-tosylpyrrolidine-2-carboxamide
CID 71711360
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)-4-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidine-2-carboxamide
CID 71711362
US10689339, Example 41
CID 130366587
(2S,4R)-N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-ium-2-carboxamide
CID 78225550
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577053
(2s,4r)-N-[1-(Iminomethyl)cyclopropyl]-4-[2-(Trifluoromethyl)phenyl]sulfonyl-Pyrrolidine-2-Carboxamide
CID 78225551
(1S,4R,6S,7Z)-2,15-dioxo-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163643696
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71819707
N-(1-methanimidoylcyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 139033501

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46946410) is (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2C(=O)C2CCCCC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PFPPDMYWABQOTH-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c24-23(25,26)17-8-4-5-9-19(17)34(32,33)16-12-18(20(30)28-22(14-27)10-11-22)29(13-16)21(31)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,28,30)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 3.20, 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-(cyclohexanecarbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46946410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).