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

C27H32F2N4O2 — CID 24719352

IUPAC2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1ccccc1F
InChIInChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)22-6-4-5-7-24(22)29)18-23-25(20-8-10-21(28)11-9-20)30-35-27(23)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3
InChIKeyJRXDPDOZLZYNQW-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.06
Rot. Bonds8

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

2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 24719352) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID24719352
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1ccccc1F
InChIInChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)22-6-4-5-7-24(22)29)18-23-25(20-8-10-21(28)11-9-20)30-35-27(23)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3
InChIKeyJRXDPDOZLZYNQW-UHFFFAOYSA-N
XLogP5.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide (CID 24719352) is 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide is CC(C)CCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is JRXDPDOZLZYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)22-6-4-5-7-24(22)29)18-23-25(20-8-10-21(28)11-9-20)30-35-27(23)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3.
What are the key properties of 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 482.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 24719352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).