2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide

C29H29FN2O5 — CID 68879774

IUPAC2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)C(C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C29H29FN2O5/c1-17-22(10-5-11-25(17)30)27-23(28(36)18-6-3-8-20(33)12-18)14-32(16-26(35)31-2)15-24(27)29(37)19-7-4-9-21(34)13-19/h3-13,23-24,27,33-34H,14-16H2,1-2H3,(H,31,35)
InChIKeyWOTJQZDRRIWPJI-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide

2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide (PubChem CID 68879774) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide
PubChem CID68879774
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC(C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)C(C(=O)c2cccc(O)c2)C1
InChIInChI=1S/C29H29FN2O5/c1-17-22(10-5-11-25(17)30)27-23(28(36)18-6-3-8-20(33)12-18)14-32(16-26(35)31-2)15-24(27)29(37)19-7-4-9-21(34)13-19/h3-13,23-24,27,33-34H,14-16H2,1-2H3,(H,31,35)
InChIKeyWOTJQZDRRIWPJI-UHFFFAOYSA-N
XLogP3.69
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide (CID 68879774) is 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CC(C(=O)c2cccc(O)c2)C(c2cccc(F)c2C)C(C(=O)c2cccc(O)c2)C1.
What is the InChIKey of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide?
The InChIKey is WOTJQZDRRIWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-17-22(10-5-11-25(17)30)27-23(28(36)18-6-3-8-20(33)12-18)14-32(16-26(35)31-2)15-24(27)29(37)19-7-4-9-21(34)13-19/h3-13,23-24,27,33-34H,14-16H2,1-2H3,(H,31,35).
What are the key properties of 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide?
2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide has a molecular weight of 504.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 68879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).