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

C25H21F3N2O2 — CID 3303495

IUPACN-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H21F3N2O2/c1-16-2-4-17(5-3-16)24-13-22(32-29-24)15-30(14-19-8-11-21(27)12-23(19)28)25(31)18-6-9-20(26)10-7-18/h2-12,22H,13-15H2,1H3
InChIKeyBOPARCUENATWKE-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.25
Rot. Bonds6

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

N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (PubChem CID 3303495) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
PubChem CID3303495
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
SMILESCc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H21F3N2O2/c1-16-2-4-17(5-3-16)24-13-22(32-29-24)15-30(14-19-8-11-21(27)12-23(19)28)25(31)18-6-9-20(26)10-7-18/h2-12,22H,13-15H2,1H3
InChIKeyBOPARCUENATWKE-UHFFFAOYSA-N
XLogP5.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide (CID 3303495) is N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is Cc1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
The InChIKey is BOPARCUENATWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c1-16-2-4-17(5-3-16)24-13-22(32-29-24)15-30(14-19-8-11-21(27)12-23(19)28)25(31)18-6-9-20(26)10-7-18/h2-12,22H,13-15H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide?
N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide has a molecular weight of 438.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide is sourced from PubChem (CID 3303495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).