2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid

C32H33F3N4O5 — CID 155298012

About 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid

2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid (PubChem CID 155298012) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid
• PubChem CID: 155298012
• Molecular Formula: C32H33F3N4O5
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.24
• IUPAC Name: 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid
• SMILES: CCC1CC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC(C)C1Nc1ncc2cc(C(=O)O)ccc2n1
• InChI: InChI=1S/C32H33F3N4O5/c1-3-18-14-22(12-17(2)27(18)38-31-36-15-21-13-20(30(40)41)10-11-25(21)37-31)42-16-24-28(39-44-29(24)19-8-9-19)23-6-4-5-7-26(23)43-32(33,34)35/h4-7,10-11,13,15,17-19,22,27H,3,8-9,12,14,16H2,1-2H3,(H,40,41)(H,36,37,38)
• InChIKey: OOZYZGYGVGFCFG-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid?

The IUPAC name of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid (CID 155298012) is 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid?

The canonical SMILES for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid is CCC1CC(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)CC(C)C1Nc1ncc2cc(C(=O)O)ccc2n1.

What is the InChIKey of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid?

The InChIKey is OOZYZGYGVGFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-3-18-14-22(12-17(2)27(18)38-31-36-15-21-13-20(30(40)41)10-11-25(21)37-31)42-16-24-28(39-44-29(24)19-8-9-19)23-6-4-5-7-26(23)43-32(33,34)35/h4-7,10-11,13,15,17-19,22,27H,3,8-9,12,14,16H2,1-2H3,(H,40,41)(H,36,37,38).

What are the key properties of 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid?

2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid has a molecular weight of 610.63 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-ethyl-6-methylcyclohexyl]amino]quinazoline-6-carboxylic acid is sourced from PubChem (CID 155298012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).