2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C26H26F3N5O4 — CID 46208041

About 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 46208041) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
• PubChem CID: 46208041
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCc5c(cccc5C(=O)O)C4)nc3)o2)C1
• InChI: InChI=1S/C26H26F3N5O4/c1-15-4-3-10-34(13-15)25-32-22(26(27,28)29)21(38-25)23(35)31-17-7-8-20(30-12-17)33-11-9-18-16(14-33)5-2-6-19(18)24(36)37/h2,5-8,12,15H,3-4,9-11,13-14H2,1H3,(H,31,35)(H,36,37)
• InChIKey: WMLSHNSPYAIYLE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?

The IUPAC name of 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 46208041) is 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

What is the SMILES notation for 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?

The canonical SMILES for 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCc5c(cccc5C(=O)O)C4)nc3)o2)C1.

What is the InChIKey of 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?

The InChIKey is WMLSHNSPYAIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-15-4-3-10-34(13-15)25-32-22(26(27,28)29)21(38-25)23(35)31-17-7-8-20(30-12-17)33-11-9-18-16(14-33)5-2-6-19(18)24(36)37/h2,5-8,12,15H,3-4,9-11,13-14H2,1H3,(H,31,35)(H,36,37).

What are the key properties of 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?

2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 529.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 46208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).