N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide

C21H21F3N4O4S — CID 155518715

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C21H21F3N4O4S/c1-20(2,19(30)28-15(10-25)9-18(26)29)12-33(31,32)16-6-3-13(4-7-16)14-5-8-17(27-11-14)21(22,23)24/h3-8,11,15H,9,12H2,1-2H3,(H2,26,29)(H,28,30)/t15-/m0/s1
InChIKeyUBAKCIRGHIRKCL-HNNXBMFYSA-N
MW482.48 g/mol
LogP2.45
Rot. Bonds8

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide (PubChem CID 155518715) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide
PubChem CID155518715
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide
SMILESCC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O
InChIInChI=1S/C21H21F3N4O4S/c1-20(2,19(30)28-15(10-25)9-18(26)29)12-33(31,32)16-6-3-13(4-7-16)14-5-8-17(27-11-14)21(22,23)24/h3-8,11,15H,9,12H2,1-2H3,(H2,26,29)(H,28,30)/t15-/m0/s1
InChIKeyUBAKCIRGHIRKCL-HNNXBMFYSA-N
XLogP2.45
TPSA143.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide (CID 155518715) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide is CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O.
What is the InChIKey of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide?
The InChIKey is UBAKCIRGHIRKCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-20(2,19(30)28-15(10-25)9-18(26)29)12-33(31,32)16-6-3-13(4-7-16)14-5-8-17(27-11-14)21(22,23)24/h3-8,11,15H,9,12H2,1-2H3,(H2,26,29)(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide has a molecular weight of 482.48 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 155518715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).