(2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid

C22H18ClF4N3O5 — CID 87970304

About (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid

(2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid (PubChem CID 87970304) has the molecular formula C22H18ClF4N3O5 and a molecular weight of 515.85 g/mol. Its IUPAC name is (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid
• PubChem CID: 87970304
• Molecular Formula: C22H18ClF4N3O5
• Molecular Weight: 515.85 g/mol
• Exact Mass: 515.09
• IUPAC Name: (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid
• SMILES: CN[C@@H](Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O
• InChI: InChI=1S/C22H18ClF4N3O5/c1-28-14(20(32)33)7-11-5-3-4-6-16(11)35-17-9-15(13(24)8-12(17)23)30-19(31)10-18(22(25,26)27)29(2)21(30)34/h3-6,8-10,14,28H,7H2,1-2H3,(H,32,33)/t14-/m0/s1
• InChIKey: YXTSQWQUKQPZHG-AWEZNQCLSA-N
• XLogP: 3.35
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.85
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid?

The IUPAC name of (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid (CID 87970304) is (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid?

The canonical SMILES for (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)O.

What is the InChIKey of (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid?

The InChIKey is YXTSQWQUKQPZHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18ClF4N3O5/c1-28-14(20(32)33)7-11-5-3-4-6-16(11)35-17-9-15(13(24)8-12(17)23)30-19(31)10-18(22(25,26)27)29(2)21(30)34/h3-6,8-10,14,28H,7H2,1-2H3,(H,32,33)/t14-/m0/s1.

What are the key properties of (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid?

(2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 515.85 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 87970304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).