[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid

C33H34F9NO4 — CID 87121415

About [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid

[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 87121415) has the molecular formula C33H34F9NO4 and a molecular weight of 679.62 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid
• PubChem CID: 87121415
• Molecular Formula: C33H34F9NO4
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.23
• IUPAC Name: [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C(N(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H34F9NO4/c1-17(2)18-7-10-27(47-6)24(13-18)23-9-8-20(31(34,35)36)15-25(23)28(30(3,4)5)43(29(45)46)16-26(44)19-11-21(32(37,38)39)14-22(12-19)33(40,41)42/h7-15,17,26,28,44H,16H2,1-6H3,(H,45,46)
• InChIKey: RNLBSAIZYYXHOA-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid?

The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid (CID 87121415) is [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid.

What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid?

The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C(N(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O)C(C)(C)C.

What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid?

The InChIKey is RNLBSAIZYYXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F9NO4/c1-17(2)18-7-10-27(47-6)24(13-18)23-9-8-20(31(34,35)36)15-25(23)28(30(3,4)5)43(29(45)46)16-26(44)19-11-21(32(37,38)39)14-22(12-19)33(40,41)42/h7-15,17,26,28,44H,16H2,1-6H3,(H,45,46).

What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid?

[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 679.62 g/mol, XLogP of 10.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 87121415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).