(3S)-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

C50H60F2N2O8 — CID 158870116

About (3S)-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

(3S)-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 158870116) has the molecular formula C50H60F2N2O8 and a molecular weight of 855.03 g/mol. Its IUPAC name is (3S)-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.

Molecular Properties

• Compound Name: (3S)-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: 158870116
• Molecular Formula: C50H60F2N2O8
• Molecular Weight: 855.03 g/mol
• Exact Mass: 854.43
• IUPAC Name: (3S)-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
• SMILES: COc1ccc(F)c(C2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.COc1ccc(F)c(C2CCC(COc3cc([C@H](CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/2C25H30FNO4/c2*1-30-20-8-9-23(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/h2*8-13,16-18,21H,2-7,14-15H2,1H3,(H,28,29)/t2*16?,18?,21-/m10/s1
• InChIKey: JBSVNADVCFZDDE-OQVKDKTCSA-N
• XLogP: 11.10
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.03
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-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?

The IUPAC name of (3S)-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 (CID 158870116) is (3S)-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.

What is the SMILES notation for (3S)-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?

The canonical SMILES for (3S)-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 is COc1ccc(F)c(C2CCC(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)CC2)c1.COc1ccc(F)c(C2CCC(COc3cc([C@H](CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of (3S)-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?

The InChIKey is JBSVNADVCFZDDE-OQVKDKTCSA-N. The full InChI is InChI=1S/2C25H30FNO4/c2*1-30-20-8-9-23(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/h2*8-13,16-18,21H,2-7,14-15H2,1H3,(H,28,29)/t2*16?,18?,21-/m10/s1.

What are the key properties of (3S)-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?

(3S)-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 855.03 g/mol, XLogP of 11.10, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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 is sourced from PubChem (CID 158870116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).