(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid

C26H27F3N2O4 — CID 68590015

About (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid

(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 68590015) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• PubChem CID: 68590015
• Molecular Formula: C26H27F3N2O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.19
• IUPAC Name: (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(CC(O)c1ccccn1)C(=O)O
• InChI: InChI=1S/C26H27F3N2O4/c1-16(2)17-7-10-24(35-3)21(13-17)20-9-8-19(26(27,28)29)12-18(20)14-31(25(33)34)15-23(32)22-6-4-5-11-30-22/h4-13,16,23,32H,14-15H2,1-3H3,(H,33,34)
• InChIKey: IJPJOSLNEDQUIJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The IUPAC name of (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 68590015) is (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

What is the SMILES notation for (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The canonical SMILES for (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(CC(O)c1ccccn1)C(=O)O.

What is the InChIKey of (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

The InChIKey is IJPJOSLNEDQUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-16(2)17-7-10-24(35-3)21(13-17)20-9-8-19(26(27,28)29)12-18(20)14-31(25(33)34)15-23(32)22-6-4-5-11-30-22/h4-13,16,23,32H,14-15H2,1-3H3,(H,33,34).

What are the key properties of (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid?

(2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 488.51 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-2-pyridin-2-ylethyl)-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 68590015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).