1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C31H25F3N4O4 — CID 51348755

About 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51348755) has the molecular formula C31H25F3N4O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51348755
• Molecular Formula: C31H25F3N4O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.18
• IUPAC Name: 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)c1cn(Cc2ccccc2C(F)(F)F)nn1
• InChI: InChI=1S/C31H25F3N4O4/c1-18-26(27(39)25-17-38(37-35-25)16-22-4-2-3-5-24(22)31(32,33)34)28(42-36-18)21-8-6-19(7-9-21)20-10-12-23(13-11-20)30(14-15-30)29(40)41/h2-13,17,27,39H,14-16H2,1H3,(H,40,41)
• InChIKey: JJMBUPRMMKTBDQ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51348755) is 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)c1cn(Cc2ccccc2C(F)(F)F)nn1.

What is the InChIKey of 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is JJMBUPRMMKTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O4/c1-18-26(27(39)25-17-38(37-35-25)16-22-4-2-3-5-24(22)31(32,33)34)28(42-36-18)21-8-6-19(7-9-21)20-10-12-23(13-11-20)30(14-15-30)29(40)41/h2-13,17,27,39H,14-16H2,1H3,(H,40,41).

What are the key properties of 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 574.56 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[hydroxy-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51348755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).