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

C29H28F2N4O2 — CID 46027692

IUPACN-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide
SMILESCN1CCN(c2onc(-c3ccc(F)cc3)c2CN(Cc2ccccc2)C(=O)c2ccccc2F)CC1
InChIInChI=1S/C29H28F2N4O2/c1-33-15-17-34(18-16-33)29-25(27(32-37-29)22-11-13-23(30)14-12-22)20-35(19-21-7-3-2-4-8-21)28(36)24-9-5-6-10-26(24)31/h2-14H,15-20H2,1H3
InChIKeyTWQSJQQBIQRCRA-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.21
Rot. Bonds7

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

N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide (PubChem CID 46027692) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide
PubChem CID46027692
Molecular FormulaC29H28F2N4O2
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide
SMILESCN1CCN(c2onc(-c3ccc(F)cc3)c2CN(Cc2ccccc2)C(=O)c2ccccc2F)CC1
InChIInChI=1S/C29H28F2N4O2/c1-33-15-17-34(18-16-33)29-25(27(32-37-29)22-11-13-23(30)14-12-22)20-35(19-21-7-3-2-4-8-21)28(36)24-9-5-6-10-26(24)31/h2-14H,15-20H2,1H3
InChIKeyTWQSJQQBIQRCRA-UHFFFAOYSA-N
XLogP5.21
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 24719352
2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46027679
1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea
CID 46027937
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
4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46027748
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719362
3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 24719798
2-fluoro-N-(3-methoxypropyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 42843727
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-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 24719345
N-(cyclopropylmethyl)-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46023597

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide?
The IUPAC name of N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide (CID 46027692) is N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide is CN1CCN(c2onc(-c3ccc(F)cc3)c2CN(Cc2ccccc2)C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide?
The InChIKey is TWQSJQQBIQRCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-33-15-17-34(18-16-33)29-25(27(32-37-29)22-11-13-23(30)14-12-22)20-35(19-21-7-3-2-4-8-21)28(36)24-9-5-6-10-26(24)31/h2-14H,15-20H2,1H3.
What are the key properties of N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide?
N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide has a molecular weight of 502.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide is sourced from PubChem (CID 46027692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).