2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid

C30H38F3N3O3 — CID 162579057

About 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid

2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid (PubChem CID 162579057) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid
• PubChem CID: 162579057
• Molecular Formula: C30H38F3N3O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid
• SMILES: CC1CC=C(CCCN(Cc2ccc(C(F)(F)F)cc2)C2=NCC(C3CCCC3)=N2)C=C1OC(C)(C)C(=O)O
• InChI: InChI=1S/C30H38F3N3O3/c1-20-10-11-21(17-26(20)39-29(2,3)27(37)38)7-6-16-36(19-22-12-14-24(15-13-22)30(31,32)33)28-34-18-25(35-28)23-8-4-5-9-23/h11-15,17,20,23H,4-10,16,18-19H2,1-3H3,(H,37,38)
• InChIKey: XMHZJXKDCIUCJA-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid (CID 162579057) is 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid is CC1CC=C(CCCN(Cc2ccc(C(F)(F)F)cc2)C2=NCC(C3CCCC3)=N2)C=C1OC(C)(C)C(=O)O.

What is the InChIKey of 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid?

The InChIKey is XMHZJXKDCIUCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-20-10-11-21(17-26(20)39-29(2,3)27(37)38)7-6-16-36(19-22-12-14-24(15-13-22)30(31,32)33)28-34-18-25(35-28)23-8-4-5-9-23/h11-15,17,20,23H,4-10,16,18-19H2,1-3H3,(H,37,38).

What are the key properties of 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid?

2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid has a molecular weight of 545.65 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(5-cyclopentyl-4H-imidazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-6-methylcyclohexa-1,3-dien-1-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 162579057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).