2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid

C25H21ClF6N4O4 — CID 87350279

About 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid

2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid (PubChem CID 87350279) has the molecular formula C25H21ClF6N4O4 and a molecular weight of 590.91 g/mol. Its IUPAC name is 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 87350279
• Molecular Formula: C25H21ClF6N4O4
• Molecular Weight: 590.91 g/mol
• Exact Mass: 590.12
• IUPAC Name: 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid
• SMILES: Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)CNC(C)C(=O)O
• InChI: InChI=1S/C25H21ClF6N4O4/c1-12-8-14(11-36-20(25(30,31)32)9-19(35-36)24(27,28)29)6-7-17(12)34-22(38)15-4-3-5-16(26)21(15)18(37)10-33-13(2)23(39)40/h3-9,13,33H,10-11H2,1-2H3,(H,34,38)(H,39,40)
• InChIKey: ACQZPDFETLWJSC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.91
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid (CID 87350279) is 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid is Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1cccc(Cl)c1C(=O)CNC(C)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid?

The InChIKey is ACQZPDFETLWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF6N4O4/c1-12-8-14(11-36-20(25(30,31)32)9-19(35-36)24(27,28)29)6-7-17(12)34-22(38)15-4-3-5-16(26)21(15)18(37)10-33-13(2)23(39)40/h3-9,13,33H,10-11H2,1-2H3,(H,34,38)(H,39,40).

What are the key properties of 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid?

2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 590.91 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]carbamoyl]-6-chlorophenyl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 87350279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).