5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride

C28H32ClF6N5O2 — CID 87308525

About 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride

5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride (PubChem CID 87308525) has the molecular formula C28H32ClF6N5O2 and a molecular weight of 620.04 g/mol. Its IUPAC name is 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
• PubChem CID: 87308525
• Molecular Formula: C28H32ClF6N5O2
• Molecular Weight: 620.04 g/mol
• Exact Mass: 619.21
• IUPAC Name: 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
• SMILES: CCN(CCCCC(=O)O)c1ccc(C(F)(F)F)cc1CNC1C=CN(C)N1Cc1cc(C#N)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C28H31F6N5O2.ClH/c1-3-38(10-5-4-6-26(40)41)24-8-7-22(27(29,30)31)15-21(24)17-36-25-9-11-37(2)39(25)18-20-12-19(16-35)13-23(14-20)28(32,33)34;/h7-9,11-15,25,36H,3-6,10,17-18H2,1-2H3,(H,40,41);1H
• InChIKey: DSRFXIFRHJCLCU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 82.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.04
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?

The IUPAC name of 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride (CID 87308525) is 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride.

What is the SMILES notation for 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?

The canonical SMILES for 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride is CCN(CCCCC(=O)O)c1ccc(C(F)(F)F)cc1CNC1C=CN(C)N1Cc1cc(C#N)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?

The InChIKey is DSRFXIFRHJCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N5O2.ClH/c1-3-38(10-5-4-6-26(40)41)24-8-7-22(27(29,30)31)15-21(24)17-36-25-9-11-37(2)39(25)18-20-12-19(16-35)13-23(14-20)28(32,33)34;/h7-9,11-15,25,36H,3-6,10,17-18H2,1-2H3,(H,40,41);1H.

What are the key properties of 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?

5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride has a molecular weight of 620.04 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-1-methyl-3H-pyrazol-3-yl]amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride is sourced from PubChem (CID 87308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).