4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid

C22H19F6N5O2 — CID 118093086

About 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid

4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 118093086) has the molecular formula C22H19F6N5O2 and a molecular weight of 499.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
• PubChem CID: 118093086
• Molecular Formula: C22H19F6N5O2
• Molecular Weight: 499.42 g/mol
• Exact Mass: 499.14
• IUPAC Name: 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NC(C)(CC(F)(F)F)C(=O)O)nc2)c1
• InChI: InChI=1S/C22H19F6N5O2/c1-12-7-14(9-15(8-12)31-19-29-6-5-16(32-19)22(26,27)28)13-3-4-17(30-10-13)33-20(2,18(34)35)11-21(23,24)25/h3-10H,11H2,1-2H3,(H,30,33)(H,34,35)(H,29,31,32)
• InChIKey: LSJHYDUZIFGGKT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?

The IUPAC name of 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid (CID 118093086) is 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid.

What is the SMILES notation for 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?

The canonical SMILES for 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NC(C)(CC(F)(F)F)C(=O)O)nc2)c1.

What is the InChIKey of 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?

The InChIKey is LSJHYDUZIFGGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O2/c1-12-7-14(9-15(8-12)31-19-29-6-5-16(32-19)22(26,27)28)13-3-4-17(30-10-13)33-20(2,18(34)35)11-21(23,24)25/h3-10H,11H2,1-2H3,(H,30,33)(H,34,35)(H,29,31,32).

What are the key properties of 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?

4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 499.42 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 118093086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).