(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

C28H30FNO4 — CID 57112188

About (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57112188) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 57112188
• Molecular Formula: C28H30FNO4
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.22
• IUPAC Name: (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: Cc1ccccc1-c1cc(-c2ccc(F)cc2)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n1
• InChI: InChI=1S/C28H30FNO4/c1-17(2)28-24(13-12-21(31)14-22(32)15-27(33)34)25(19-8-10-20(29)11-9-19)16-26(30-28)23-7-5-4-6-18(23)3/h4-13,16-17,21-22,31-32H,14-15H2,1-3H3,(H,33,34)/t21-,22-/m1/s1
• InChIKey: IPMRIUVEKZATKZ-FGZHOGPDSA-N
• XLogP: 5.59
• TPSA: 90.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (CID 57112188) is (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is Cc1ccccc1-c1cc(-c2ccc(F)cc2)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n1.

What is the InChIKey of (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is IPMRIUVEKZATKZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-17(2)28-24(13-12-21(31)14-22(32)15-27(33)34)25(19-8-10-20(29)11-9-19)16-26(30-28)23-7-5-4-6-18(23)3/h4-13,16-17,21-22,31-32H,14-15H2,1-3H3,(H,33,34)/t21-,22-/m1/s1.

What are the key properties of (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?

(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 463.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57112188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).