(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid

C25H30FNO4 — CID 134465907

About (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid

(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 134465907) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
• PubChem CID: 134465907
• Molecular Formula: C25H30FNO4
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.22
• IUPAC Name: (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid
• SMILES: COc1ccc(F)c(C2CCC(COc3cc([C@H](CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C25H30FNO4/c1-30-20-8-9-23(26)22(13-20)18-4-2-16(3-5-18)15-31-24-12-19(10-11-27-24)21(14-25(28)29)17-6-7-17/h8-13,16-18,21H,2-7,14-15H2,1H3,(H,28,29)/t16?,18?,21-/m1/s1
• InChIKey: KAYYYPLYLFIHOD-QYGXFBIXSA-N
• XLogP: 5.55
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?

The IUPAC name of (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid (CID 134465907) is (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid.

What is the SMILES notation for (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?

The canonical SMILES for (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(F)c(C2CCC(COc3cc([C@H](CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?

The InChIKey is KAYYYPLYLFIHOD-QYGXFBIXSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-30-20-8-9-23(26)22(13-20)18-4-2-16(3-5-18)15-31-24-12-19(10-11-27-24)21(14-25(28)29)17-6-7-17/h8-13,16-18,21H,2-7,14-15H2,1H3,(H,28,29)/t16?,18?,21-/m1/s1.

What are the key properties of (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid?

(3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 427.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopropyl-3-[2-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 134465907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).