4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide

C22H25F5N4O2S — CID 165405283

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (PubChem CID 165405283) has the molecular formula C22H25F5N4O2S and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
• PubChem CID: 165405283
• Molecular Formula: C22H25F5N4O2S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
• SMILES: CN(C)[C@H](CNC(=O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F
• InChI: InChI=1S/C22H25F5N4O2S/c1-31(2)13(7-12-3-4-14(20(28)33)19(24)18(12)23)9-30-17(32)8-15(16-10-29-11-34-16)21(5-6-21)22(25,26)27/h3-4,10-11,13,15H,5-9H2,1-2H3,(H2,28,33)(H,30,32)/t13-,15+/m0/s1
• InChIKey: OPXDQZDJRBNOQO-DZGCQCFKSA-N
• XLogP: 3.63
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?

The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (CID 165405283) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide.

What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?

The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is CN(C)[C@H](CNC(=O)C[C@H](c1cncs1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1F.

What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?

The InChIKey is OPXDQZDJRBNOQO-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H25F5N4O2S/c1-31(2)13(7-12-3-4-14(20(28)33)19(24)18(12)23)9-30-17(32)8-15(16-10-29-11-34-16)21(5-6-21)22(25,26)27/h3-4,10-11,13,15H,5-9H2,1-2H3,(H2,28,33)(H,30,32)/t13-,15+/m0/s1.

What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide?

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide has a molecular weight of 504.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is sourced from PubChem (CID 165405283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).