(2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid

C33H32F4N2O5 — CID 170587599

About (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid

(2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 170587599) has the molecular formula C33H32F4N2O5 and a molecular weight of 612.62 g/mol. Its IUPAC name is (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid
• PubChem CID: 170587599
• Molecular Formula: C33H32F4N2O5
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.22
• IUPAC Name: (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid
• SMILES: COc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C(F)(F)F)cc3F)C(=O)O)cccc12
• InChI: InChI=1S/C33H32F4N2O5/c1-18-14-21(33(35,36)37)16-25(34)28(18)31(40)38-26(32(41)42)15-19-8-6-10-23-22(19)9-7-11-24(23)29-27(43-4)13-12-20(17-39(2)3)30(29)44-5/h6-14,16,26H,15,17H2,1-5H3,(H,38,40)(H,41,42)/t26-/m0/s1
• InChIKey: OJCQQTBERYWKMQ-SANMLTNESA-N
• XLogP: 6.48
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 170587599) is (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid is COc1ccc(CN(C)C)c(OC)c1-c1cccc2c(C[C@H](NC(=O)c3c(C)cc(C(F)(F)F)cc3F)C(=O)O)cccc12.

What is the InChIKey of (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid?

The InChIKey is OJCQQTBERYWKMQ-SANMLTNESA-N. The full InChI is InChI=1S/C33H32F4N2O5/c1-18-14-21(33(35,36)37)16-25(34)28(18)31(40)38-26(32(41)42)15-19-8-6-10-23-22(19)9-7-11-24(23)29-27(43-4)13-12-20(17-39(2)3)30(29)44-5/h6-14,16,26H,15,17H2,1-5H3,(H,38,40)(H,41,42)/t26-/m0/s1.

What are the key properties of (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid?

(2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 612.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 170587599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).