(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide

C20H25F3N4OS — CID 25330471

About (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide

(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide (PubChem CID 25330471) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
• PubChem CID: 25330471
• Molecular Formula: C20H25F3N4OS
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.17
• IUPAC Name: (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide
• SMILES: CCCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C20H25F3N4OS/c1-6-9-27-16-10-14(20(21,22)23)7-8-15(16)25-18(27)29-13(4)17(28)26-19(5,11-24)12(2)3/h7-8,10,12-13H,6,9H2,1-5H3,(H,26,28)/t13-,19-/m1/s1
• InChIKey: CVLCXEYQWASSSI-BFUOFWGJSA-N
• XLogP: 5.00
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?

The IUPAC name of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide (CID 25330471) is (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide.

What is the SMILES notation for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?

The canonical SMILES for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide is CCCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccc(C(F)(F)F)cc21.

What is the InChIKey of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?

The InChIKey is CVLCXEYQWASSSI-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-6-9-27-16-10-14(20(21,22)23)7-8-15(16)25-18(27)29-13(4)17(28)26-19(5,11-24)12(2)3/h7-8,10,12-13H,6,9H2,1-5H3,(H,26,28)/t13-,19-/m1/s1.

What are the key properties of (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide?

(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 426.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 25330471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).