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

C28H30FNO4 — CID 57056613

IUPAC(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F
InChIInChI=1S/C28H30FNO4/c1-17(2)28-23(11-10-21(31)14-22(32)15-27(33)34)24(20-9-12-25(29)18(3)13-20)16-26(30-28)19-7-5-4-6-8-19/h4-13,16-17,21-22,31-32H,14-15H2,1-3H3,(H,33,34)/t21-,22-/m1/s1
InChIKeyRLHWLLYAAYEKJS-FGZHOGPDSA-N
MW463.55 g/mol
LogP5.59
Rot. Bonds9

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

(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 57056613) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID57056613
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F
InChIInChI=1S/C28H30FNO4/c1-17(2)28-23(11-10-21(31)14-22(32)15-27(33)34)24(20-9-12-25(29)18(3)13-20)16-26(30-28)19-7-5-4-6-8-19/h4-13,16-17,21-22,31-32H,14-15H2,1-3H3,(H,33,34)/t21-,22-/m1/s1
InChIKeyRLHWLLYAAYEKJS-FGZHOGPDSA-N
XLogP5.59
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (CID 57056613) is (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is Cc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F.
What is the InChIKey of (3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is RLHWLLYAAYEKJS-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-17(2)28-23(11-10-21(31)14-22(32)15-27(33)34)24(20-9-12-25(29)18(3)13-20)16-26(30-28)19-7-5-4-6-8-19/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-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-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-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 57056613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).