2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

C27H32FN3O2 — CID 24718156

IUPAC2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccccc1F
InChIInChI=1S/C27H32FN3O2/c1-20(2)15-18-31(26(32)22-13-7-8-14-24(22)28)19-23-25(21-11-5-3-6-12-21)29-33-27(23)30-16-9-4-10-17-30/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3
InChIKeyUJUQMHDVEAQLHW-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.16
Rot. Bonds8

About 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide

2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (PubChem CID 24718156) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
PubChem CID24718156
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
SMILESCC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccccc1F
InChIInChI=1S/C27H32FN3O2/c1-20(2)15-18-31(26(32)22-13-7-8-14-24(22)28)19-23-25(21-11-5-3-6-12-21)29-33-27(23)30-16-9-4-10-17-30/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3
InChIKeyUJUQMHDVEAQLHW-UHFFFAOYSA-N
XLogP6.16
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The IUPAC name of 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide (CID 24718156) is 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is CC(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCCC1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
The InChIKey is UJUQMHDVEAQLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-20(2)15-18-31(26(32)22-13-7-8-14-24(22)28)19-23-25(21-11-5-3-6-12-21)29-33-27(23)30-16-9-4-10-17-30/h3,5-8,11-14,20H,4,9-10,15-19H2,1-2H3.
What are the key properties of 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide?
2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide has a molecular weight of 449.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylbutyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide is sourced from PubChem (CID 24718156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).