(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C30H27F3N2O4 — CID 24851440

About (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 24851440) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 24851440
• Molecular Formula: C30H27F3N2O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H](C(=O)O)C2
• InChI: InChI=1S/C30H27F3N2O4/c1-19-26(34-28(39-19)21-5-3-2-4-6-21)13-14-38-25-12-9-22-16-27(29(36)37)35(18-23(22)15-25)17-20-7-10-24(11-8-20)30(31,32)33/h2-12,15,27H,13-14,16-18H2,1H3,(H,36,37)/t27-/m0/s1
• InChIKey: LLMJAOANZTYVQB-MHZLTWQESA-N
• XLogP: 6.30
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 24851440) is (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H](C(=O)O)C2.

What is the InChIKey of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is LLMJAOANZTYVQB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-19-26(34-28(39-19)21-5-3-2-4-6-21)13-14-38-25-12-9-22-16-27(29(36)37)35(18-23(22)15-25)17-20-7-10-24(11-8-20)30(31,32)33/h2-12,15,27H,13-14,16-18H2,1H3,(H,36,37)/t27-/m0/s1.

What are the key properties of (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 536.55 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 24851440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).