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

C27H32F2N4O2 — CID 46027748

IUPAC4-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)c1ccc(F)cc1
InChIInChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)21-6-10-23(29)11-7-21)18-24-25(20-4-8-22(28)9-5-20)30-35-27(24)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3
InChIKeySPRNRRNEIOHAGS-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.06
Rot. Bonds8

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

4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 46027748) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID46027748
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name4-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)c1ccc(F)cc1
InChIInChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)21-6-10-23(29)11-7-21)18-24-25(20-4-8-22(28)9-5-20)30-35-27(24)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3
InChIKeySPRNRRNEIOHAGS-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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Related Compounds

N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 24719345
2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 24719352
3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 24719798
N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46027677
N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 24719750
3-methoxy-N-(3-methylbutyl)-N-[[5-(4-methylpiperazin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 42843865
4-chloro-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46023492
N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide
CID 46027692
2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46027679
N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 24719720
4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93222275
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]cyclopropanecarboxamide
CID 93222239

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide (CID 46027748) is 4-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 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-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)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is SPRNRRNEIOHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-19(2)12-13-33(26(34)21-6-10-23(29)11-7-21)18-24-25(20-4-8-22(28)9-5-20)30-35-27(24)32-16-14-31(3)15-17-32/h4-11,19H,12-18H2,1-3H3.
What are the key properties of 4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide?
4-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 4-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 46027748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).