3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid

C24H31F3N4O3 — CID 135153204

About 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid (PubChem CID 135153204) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
• PubChem CID: 135153204
• Molecular Formula: C24H31F3N4O3
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.23
• IUPAC Name: 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
• SMILES: CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C(F)(F)F)nc1)C1CCOCC1
• InChI: InChI=1S/C24H31F3N4O3/c1-15(2)14-31(19-6-8-34-9-7-19)21-5-4-17(16(3)10-22(32)33)11-20(21)30-18-12-28-23(29-13-18)24(25,26)27/h4-5,11-13,15-16,19,30H,6-10,14H2,1-3H3,(H,32,33)
• InChIKey: CKKLDCYEZANKOV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid?

The IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid (CID 135153204) is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid.

What is the SMILES notation for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid?

The canonical SMILES for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C(F)(F)F)nc1)C1CCOCC1.

What is the InChIKey of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid?

The InChIKey is CKKLDCYEZANKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-15(2)14-31(19-6-8-34-9-7-19)21-5-4-17(16(3)10-22(32)33)11-20(21)30-18-12-28-23(29-13-18)24(25,26)27/h4-5,11-13,15-16,19,30H,6-10,14H2,1-3H3,(H,32,33).

What are the key properties of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid?

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid has a molecular weight of 480.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135153204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).