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

C25H22F2N2O2 — CID 3515263

IUPAC4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCc1ccc(C2=NOC(CN(Cc3ccccc3F)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H22F2N2O2/c1-17-6-8-18(9-7-17)24-14-22(31-28-24)16-29(15-20-4-2-3-5-23(20)27)25(30)19-10-12-21(26)13-11-19/h2-13,22H,14-16H2,1H3
InChIKeyZHAOZZKMEQCDNS-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.11
Rot. Bonds6

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

4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (PubChem CID 3515263) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
PubChem CID3515263
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCc1ccc(C2=NOC(CN(Cc3ccccc3F)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H22F2N2O2/c1-17-6-8-18(9-7-17)24-14-22(31-28-24)16-29(15-20-4-2-3-5-23(20)27)25(30)19-10-12-21(26)13-11-19/h2-13,22H,14-16H2,1H3
InChIKeyZHAOZZKMEQCDNS-UHFFFAOYSA-N
XLogP5.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (CID 3515263) is 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is Cc1ccc(C2=NOC(CN(Cc3ccccc3F)C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The InChIKey is ZHAOZZKMEQCDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-17-6-8-18(9-7-17)24-14-22(31-28-24)16-29(15-20-4-2-3-5-23(20)27)25(30)19-10-12-21(26)13-11-19/h2-13,22H,14-16H2,1H3.
What are the key properties of 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide has a molecular weight of 420.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2-fluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is sourced from PubChem (CID 3515263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).