2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H25F4N3O3 — CID 68518291

About 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 68518291) has the molecular formula C26H25F4N3O3 and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 68518291
• Molecular Formula: C26H25F4N3O3
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: CN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1nc(-c2ccc(C(F)(F)F)cc2)ncc1F
• InChI: InChI=1S/C26H25F4N3O3/c1-33(11-2-12-36-20-9-10-21-17(13-20)3-4-18(21)14-23(34)35)25-22(27)15-31-24(32-25)16-5-7-19(8-6-16)26(28,29)30/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,34,35)/t18-/m0/s1
• InChIKey: ZQMWLWCULJGSLY-SFHVURJKSA-N
• XLogP: 5.71
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 68518291) is 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1nc(-c2ccc(C(F)(F)F)cc2)ncc1F.

What is the InChIKey of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is ZQMWLWCULJGSLY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F4N3O3/c1-33(11-2-12-36-20-9-10-21-17(13-20)3-4-18(21)14-23(34)35)25-22(27)15-31-24(32-25)16-5-7-19(8-6-16)26(28,29)30/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,34,35)/t18-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 503.50 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[[5-fluoro-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 68518291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).