4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one

C33H35FN2O5 — CID 91046657

IUPAC4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(=O)CCCN2CCC2)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H35FN2O5/c1-21-26(11-4-12-29(21)34)31-27(32(40)22-7-2-9-24(37)17-22)19-36(30(39)13-5-14-35-15-6-16-35)20-28(31)33(41)23-8-3-10-25(38)18-23/h2-4,7-12,17-18,27-28,31,37-38H,5-6,13-16,19-20H2,1H3
InChIKeyFUPJLPANHFFMMG-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.96
Rot. Bonds9

About 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one

4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one (PubChem CID 91046657) has the molecular formula C33H35FN2O5 and a molecular weight of 558.65 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
PubChem CID91046657
Molecular FormulaC33H35FN2O5
Molecular Weight558.65 g/mol
Exact Mass558.25
IUPAC Name4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(=O)CCCN2CCC2)CC1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H35FN2O5/c1-21-26(11-4-12-29(21)34)31-27(32(40)22-7-2-9-24(37)17-22)19-36(30(39)13-5-14-35-15-6-16-35)20-28(31)33(41)23-8-3-10-25(38)18-23/h2-4,7-12,17-18,27-28,31,37-38H,5-6,13-16,19-20H2,1H3
InChIKeyFUPJLPANHFFMMG-UHFFFAOYSA-N
XLogP4.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one (CID 91046657) is 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(C(=O)CCCN2CCC2)CC1C(=O)c1cccc(O)c1.
What is the InChIKey of 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one?
The InChIKey is FUPJLPANHFFMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O5/c1-21-26(11-4-12-29(21)34)31-27(32(40)22-7-2-9-24(37)17-22)19-36(30(39)13-5-14-35-15-6-16-35)20-28(31)33(41)23-8-3-10-25(38)18-23/h2-4,7-12,17-18,27-28,31,37-38H,5-6,13-16,19-20H2,1H3.
What are the key properties of 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one?
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one has a molecular weight of 558.65 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 91046657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).