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

C23H27F5N4O2S — CID 165405394

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

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (PubChem CID 165405394) has the molecular formula C23H27F5N4O2S and a molecular weight of 518.55 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
• PubChem CID: 165405394
• Molecular Formula: C23H27F5N4O2S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide
• SMILES: Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1
• InChI: InChI=1S/C23H27F5N4O2S/c1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24/h4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33)/t14-,16+/m0/s1
• InChIKey: IVRHPTUJPMTXMB-GOEBONIOSA-N
• XLogP: 3.93
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.93
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-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide (CID 165405394) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-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-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)c(F)c2F)N(C)C)C2(C(F)(F)F)CC2)s1.

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

The InChIKey is IVRHPTUJPMTXMB-GOEBONIOSA-N. The full InChI is InChI=1S/C23H27F5N4O2S/c1-12-30-11-17(35-12)16(22(6-7-22)23(26,27)28)9-18(33)31-10-14(32(2)3)8-13-4-5-15(21(29)34)20(25)19(13)24/h4-5,11,14,16H,6-10H2,1-3H3,(H2,29,34)(H,31,33)/t14-,16+/m0/s1.

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

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide has a molecular weight of 518.55 g/mol, XLogP of 3.93, 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-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2,3-difluorobenzamide is sourced from PubChem (CID 165405394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).