4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen

C26H36F4N4O2 — CID 165405593

About 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen (PubChem CID 165405593) has the molecular formula C26H36F4N4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen
• PubChem CID: 165405593
• Molecular Formula: C26H36F4N4O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.28
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen
• SMILES: CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccncc2F)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.[H][H].[H][H]
• InChI: InChI=1S/C26H32F4N4O2.2H2/c1-16-11-18(24(36)31-2)6-5-17(16)12-19(34(3)4)14-33-23(35)13-21(20-7-10-32-15-22(20)27)25(8-9-25)26(28,29)30;;/h5-7,10-11,15,19,21H,8-9,12-14H2,1-4H3,(H,31,36)(H,33,35);2*1H/t19-,21-;;/m0../s1
• InChIKey: PVOFYAADKWGNOV-ANXDEKAJSA-N
• XLogP: 4.49
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen?

The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen (CID 165405593) is 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen.

What is the SMILES notation for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen?

The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen is CNC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccncc2F)C2(C(F)(F)F)CC2)N(C)C)c(C)c1.[H][H].[H][H].

What is the InChIKey of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen?

The InChIKey is PVOFYAADKWGNOV-ANXDEKAJSA-N. The full InChI is InChI=1S/C26H32F4N4O2.2H2/c1-16-11-18(24(36)31-2)6-5-17(16)12-19(34(3)4)14-33-23(35)13-21(20-7-10-32-15-22(20)27)25(8-9-25)26(28,29)30;;/h5-7,10-11,15,19,21H,8-9,12-14H2,1-4H3,(H,31,36)(H,33,35);2*1H/t19-,21-;;/m0../s1.

What are the key properties of 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen?

4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen has a molecular weight of 512.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(3-fluoro-4-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-N,3-dimethylbenzamide;molecular hydrogen is sourced from PubChem (CID 165405593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).