1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one

C23H25FN2O2 — CID 20523234

IUPAC1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)N1CCC(c2noc3ccc(C)cc23)CC1
InChIInChI=1S/C23H25FN2O2/c1-3-20(23(27)17-5-7-18(24)8-6-17)26-12-10-16(11-13-26)22-19-14-15(2)4-9-21(19)28-25-22/h4-9,14,16,20H,3,10-13H2,1-2H3
InChIKeyKOIYLIBJBHHKFZ-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 20523234) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one
PubChem CID20523234
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C(=O)c1ccc(F)cc1)N1CCC(c2noc3ccc(C)cc23)CC1
InChIInChI=1S/C23H25FN2O2/c1-3-20(23(27)17-5-7-18(24)8-6-17)26-12-10-16(11-13-26)22-19-14-15(2)4-9-21(19)28-25-22/h4-9,14,16,20H,3,10-13H2,1-2H3
InChIKeyKOIYLIBJBHHKFZ-UHFFFAOYSA-N
XLogP5.12
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one (CID 20523234) is 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one is CCC(C(=O)c1ccc(F)cc1)N1CCC(c2noc3ccc(C)cc23)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is KOIYLIBJBHHKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-3-20(23(27)17-5-7-18(24)8-6-17)26-12-10-16(11-13-26)22-19-14-15(2)4-9-21(19)28-25-22/h4-9,14,16,20H,3,10-13H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 380.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 20523234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).