2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid

C28H26FNO6 — CID 25100989

IUPAC2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccc(O)cc2)CN(CC(=O)O)C[C@H]1C(=O)c1ccc(O)cc1
InChIInChI=1S/C28H26FNO6/c1-16-21(3-2-4-24(16)29)26-22(27(35)17-5-9-19(31)10-6-17)13-30(15-25(33)34)14-23(26)28(36)18-7-11-20(32)12-8-18/h2-12,22-23,26,31-32H,13-15H2,1H3,(H,33,34)/t22-,23+,26?
InChIKeyCSYWMXLHOHIWTE-XZQOPNAISA-N
MW491.52 g/mol
LogP4.03
Rot. Bonds7

About 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid

2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid (PubChem CID 25100989) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid
PubChem CID25100989
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2ccc(O)cc2)CN(CC(=O)O)C[C@H]1C(=O)c1ccc(O)cc1
InChIInChI=1S/C28H26FNO6/c1-16-21(3-2-4-24(16)29)26-22(27(35)17-5-9-19(31)10-6-17)13-30(15-25(33)34)14-23(26)28(36)18-7-11-20(32)12-8-18/h2-12,22-23,26,31-32H,13-15H2,1H3,(H,33,34)/t22-,23+,26?
InChIKeyCSYWMXLHOHIWTE-XZQOPNAISA-N
XLogP4.03
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid (CID 25100989) is 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid is Cc1c(F)cccc1C1[C@@H](C(=O)c2ccc(O)cc2)CN(CC(=O)O)C[C@H]1C(=O)c1ccc(O)cc1.
What is the InChIKey of 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid?
The InChIKey is CSYWMXLHOHIWTE-XZQOPNAISA-N. The full InChI is InChI=1S/C28H26FNO6/c1-16-21(3-2-4-24(16)29)26-22(27(35)17-5-9-19(31)10-6-17)13-30(15-25(33)34)14-23(26)28(36)18-7-11-20(32)12-8-18/h2-12,22-23,26,31-32H,13-15H2,1H3,(H,33,34)/t22-,23+,26?.
What are the key properties of 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid?
2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid has a molecular weight of 491.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(4-hydroxybenzoyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 25100989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).