4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide

C26H32F4N4O2S — CID 165405204

About 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide

4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide (PubChem CID 165405204) has the molecular formula C26H32F4N4O2S and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide
• PubChem CID: 165405204
• Molecular Formula: C26H32F4N4O2S
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide
• SMILES: CNC(=O)c1ccc(CS[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F
• InChI: InChI=1S/C26H32F4N4O2S/c1-16-18(7-8-19(23(16)27)24(36)31-2)15-37-22(34(3)4)14-33-21(35)12-20(17-6-5-11-32-13-17)25(9-10-25)26(28,29)30/h5-8,11,13,20,22H,9-10,12,14-15H2,1-4H3,(H,31,36)(H,33,35)/t20-,22+/m1/s1
• InChIKey: UYCRZJPALCSFJW-IRLDBZIGSA-N
• XLogP: 4.64
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide?

The IUPAC name of 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide (CID 165405204) is 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide.

What is the SMILES notation for 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide?

The canonical SMILES for 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide is CNC(=O)c1ccc(CS[C@@H](CNC(=O)C[C@H](c2cccnc2)C2(C(F)(F)F)CC2)N(C)C)c(C)c1F.

What is the InChIKey of 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide?

The InChIKey is UYCRZJPALCSFJW-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H32F4N4O2S/c1-16-18(7-8-19(23(16)27)24(36)31-2)15-37-22(34(3)4)14-33-21(35)12-20(17-6-5-11-32-13-17)25(9-10-25)26(28,29)30/h5-8,11,13,20,22H,9-10,12,14-15H2,1-4H3,(H,31,36)(H,33,35)/t20-,22+/m1/s1.

What are the key properties of 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide?

4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide has a molecular weight of 540.63 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(dimethylamino)-2-[[(3R)-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]ethyl]sulfanylmethyl]-2-fluoro-N,3-dimethylbenzamide is sourced from PubChem (CID 165405204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).