[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone

C28H26F2N2O3 — CID 122196372

IUPAC[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C28H26F2N2O3/c29-21-8-11-23(24(30)18-21)27(33)19-12-15-32(16-13-19)14-3-17-34-22-9-6-20(7-10-22)28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,18-19H,3,12-17H2
InChIKeyKMSFTQMRXXGIJL-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.14
Rot. Bonds8

About [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone

[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 122196372) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID122196372
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Name[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C28H26F2N2O3/c29-21-8-11-23(24(30)18-21)27(33)19-12-15-32(16-13-19)14-3-17-34-22-9-6-20(7-10-22)28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,18-19H,3,12-17H2
InChIKeyKMSFTQMRXXGIJL-UHFFFAOYSA-N
XLogP6.14
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Benzoxazol-2-yl)-2,6-dimethylphenol
CID 135566325
1-{2-[4-(1,3-Benzoxazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11373792
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135528620
[(3R)-1-[3-(1,3-benzoxazol-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397746
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-phenylmethoxybenzamide
CID 4282462
Nocarbenzoxazole F
CID 137133303
Benzoxazolium, 3-ethyl-2-methyl-5-phenyl-, ethyl sulfate (1:1)
CID 11760250
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
4-[(E)-2-[4-[5-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212067
4-[(E)-2-[4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212068
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212069
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212070

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone (CID 122196372) is [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone is O=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is KMSFTQMRXXGIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c29-21-8-11-23(24(30)18-21)27(33)19-12-15-32(16-13-19)14-3-17-34-22-9-6-20(7-10-22)28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,18-19H,3,12-17H2.
What are the key properties of [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone?
[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 476.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 122196372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).