4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide

C26H34F3N5O2 — CID 166025583

About 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide (PubChem CID 166025583) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide
• PubChem CID: 166025583
• Molecular Formula: C26H34F3N5O2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.27
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cnc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1
• InChI: InChI=1S/C26H34F3N5O2/c1-16-10-19(24(36)30-3)7-6-18(16)11-21(34(4)5)15-33-23(35)12-22(20-13-31-17(2)32-14-20)25(8-9-25)26(27,28)29/h6-7,10,13-14,21-22H,8-9,11-12,15H2,1-5H3,(H,30,36)(H,33,35)/t21-,22+/m0/s1
• InChIKey: AMOKHRAVEXNBJO-FCHUYYIVSA-N
• XLogP: 3.56
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide (CID 166025583) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide.

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

The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@H](c2cnc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.

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

The InChIKey is AMOKHRAVEXNBJO-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-16-10-19(24(36)30-3)7-6-18(16)11-21(34(4)5)15-33-23(35)12-22(20-13-31-17(2)32-14-20)25(8-9-25)26(27,28)29/h6-7,10,13-14,21-22H,8-9,11-12,15H2,1-5H3,(H,30,36)(H,33,35)/t21-,22+/m0/s1.

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

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide has a molecular weight of 505.59 g/mol, XLogP of 3.56, 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-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 166025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).