3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide

C24H28FN3O3 — CID 127049862

IUPAC3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C24H28FN3O3/c1-26-24(29)18-5-4-6-20(15-18)30-14-3-2-11-28-12-9-17(10-13-28)23-21-8-7-19(25)16-22(21)31-27-23/h4-8,15-17H,2-3,9-14H2,1H3,(H,26,29)
InChIKeySHFBSNNAMYYULF-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.37
Rot. Bonds8

About 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide

3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide (PubChem CID 127049862) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide
PubChem CID127049862
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C24H28FN3O3/c1-26-24(29)18-5-4-6-20(15-18)30-14-3-2-11-28-12-9-17(10-13-28)23-21-8-7-19(25)16-22(21)31-27-23/h4-8,15-17H,2-3,9-14H2,1H3,(H,26,29)
InChIKeySHFBSNNAMYYULF-UHFFFAOYSA-N
XLogP4.37
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
P-88-8991
CID 9823904
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole-6-carboxamide
CID 10451362
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
Isoindoline, 19
CID 57339700
Isoindoline, 20
CID 57339701
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
7-[3-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135339817
2-Ethyl-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339856

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide?
The IUPAC name of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide (CID 127049862) is 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide?
The canonical SMILES for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide is CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide?
The InChIKey is SHFBSNNAMYYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-26-24(29)18-5-4-6-20(15-18)30-14-3-2-11-28-12-9-17(10-13-28)23-21-8-7-19(25)16-22(21)31-27-23/h4-8,15-17H,2-3,9-14H2,1H3,(H,26,29).
What are the key properties of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide?
3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide has a molecular weight of 425.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-N-methylbenzamide is sourced from PubChem (CID 127049862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).