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

C24H27FN2O3 — CID 10272985

IUPAC1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one
SMILESCc1noc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C24H27FN2O3/c1-17-24-22(7-2-8-23(24)30-26-17)29-16-18-5-3-13-27(15-18)14-4-6-21(28)19-9-11-20(25)12-10-19/h2,7-12,18H,3-6,13-16H2,1H3
InChIKeyBEJOQJZJSLWMBD-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.03
Rot. Bonds8

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

1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 10272985) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one
PubChem CID10272985
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one
SMILESCc1noc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c12
InChIInChI=1S/C24H27FN2O3/c1-17-24-22(7-2-8-23(24)30-26-17)29-16-18-5-3-13-27(15-18)14-4-6-21(28)19-9-11-20(25)12-10-19/h2,7-12,18H,3-6,13-16H2,1H3
InChIKeyBEJOQJZJSLWMBD-UHFFFAOYSA-N
XLogP5.03
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one (CID 10272985) is 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one is Cc1noc2cccc(OCC3CCCN(CCCC(=O)c4ccc(F)cc4)C3)c12.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is BEJOQJZJSLWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17-24-22(7-2-8-23(24)30-26-17)29-16-18-5-3-13-27(15-18)14-4-6-21(28)19-9-11-20(25)12-10-19/h2,7-12,18H,3-6,13-16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 410.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-[(3-methyl-1,2-benzoxazol-4-yl)oxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 10272985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).