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

C25H30F5N5O2 — CID 166025498

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

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide (PubChem CID 166025498) has the molecular formula C25H30F5N5O2 and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide
• PubChem CID: 166025498
• Molecular Formula: C25H30F5N5O2
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(F)c(C[C@@H](CNC(=O)C[C@H](c2cnc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(F)c1
• InChI: InChI=1S/C25H30F5N5O2/c1-14-32-11-16(12-33-14)19(24(5-6-24)25(28,29)30)10-22(36)34-13-17(35(3)4)9-18-20(26)7-15(8-21(18)27)23(37)31-2/h7-8,11-12,17,19H,5-6,9-10,13H2,1-4H3,(H,31,37)(H,34,36)/t17-,19+/m0/s1
• InChIKey: XRADDRIVYASORP-PKOBYXMFSA-N
• XLogP: 3.53
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	3.53
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]-3,5-difluoro-N-methylbenzamide?

The IUPAC name of 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide (CID 166025498) is 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide.

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

The canonical SMILES for 4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide is CNC(=O)c1cc(F)c(C[C@@H](CNC(=O)C[C@H](c2cnc(C)nc2)C2(C(F)(F)F)CC2)N(C)C)c(F)c1.

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

The InChIKey is XRADDRIVYASORP-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H30F5N5O2/c1-14-32-11-16(12-33-14)19(24(5-6-24)25(28,29)30)10-22(36)34-13-17(35(3)4)9-18-20(26)7-15(8-21(18)27)23(37)31-2/h7-8,11-12,17,19H,5-6,9-10,13H2,1-4H3,(H,31,37)(H,34,36)/t17-,19+/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]-3,5-difluoro-N-methylbenzamide?

4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 527.54 g/mol, XLogP of 3.53, 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]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 166025498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).