3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

C28H28FN3O2 — CID 53324408

IUPAC3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(F)cc4)CC3)oc2c1
InChIInChI=1S/C28H28FN3O2/c1-20-7-12-25-26(17-20)34-27(30-25)19-31-13-15-32(16-14-31)28(33)18-24(21-5-3-2-4-6-21)22-8-10-23(29)11-9-22/h2-12,17,24H,13-16,18-19H2,1H3
InChIKeyFVLQKNRKUQBQBB-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.14
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one

3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 53324408) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID53324408
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(F)cc4)CC3)oc2c1
InChIInChI=1S/C28H28FN3O2/c1-20-7-12-25-26(17-20)34-27(30-25)19-31-13-15-32(16-14-31)28(33)18-24(21-5-3-2-4-6-21)22-8-10-23(29)11-9-22/h2-12,17,24H,13-16,18-19H2,1H3
InChIKeyFVLQKNRKUQBQBB-UHFFFAOYSA-N
XLogP5.14
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 53324408) is 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(F)cc4)CC3)oc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is FVLQKNRKUQBQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-20-7-12-25-26(17-20)34-27(30-25)19-31-13-15-32(16-14-31)28(33)18-24(21-5-3-2-4-6-21)22-8-10-23(29)11-9-22/h2-12,17,24H,13-16,18-19H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 457.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 53324408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).