[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid

C28H26ClF6NO3 — CID 87540857

About [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid

[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 87540857) has the molecular formula C28H26ClF6NO3 and a molecular weight of 573.96 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
• PubChem CID: 87540857
• Molecular Formula: C28H26ClF6NO3
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.15
• IUPAC Name: [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C(C)N(Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C28H26ClF6NO3/c1-15(2)18-5-8-25(39-4)24(11-18)22-7-6-19(27(30,31)32)13-23(22)16(3)36(26(37)38)14-17-9-20(28(33,34)35)12-21(29)10-17/h5-13,15-16H,14H2,1-4H3,(H,37,38)
• InChIKey: NWXQASXDCZEUEL-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 87540857) is [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid.

What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1C(C)N(Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The InChIKey is NWXQASXDCZEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF6NO3/c1-15(2)18-5-8-25(39-4)24(11-18)22-7-6-19(27(30,31)32)13-23(22)16(3)36(26(37)38)14-17-9-20(28(33,34)35)12-21(29)10-17/h5-13,15-16H,14H2,1-4H3,(H,37,38).

What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid?

[3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 573.96 g/mol, XLogP of 9.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-(trifluoromethyl)phenyl]methyl-[1-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87540857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).