3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

C27H25F2N3O2 — CID 146456327

IUPAC3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H25F2N3O2/c1-16-11-23(28)5-6-24(16)21-12-19(15-32-8-9-34-27(32)30)13-22(14-21)26(33)31-18(3)20-4-7-25(29)17(2)10-20/h4-14,18,30H,15H2,1-3H3,(H,31,33)/b30-27-/t18-/m0/s1
InChIKeyQYAYPPKUMJPFKD-BGZRZLJXSA-N
MW461.51 g/mol
LogP5.66
Rot. Bonds6

About 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146456327) has the molecular formula C27H25F2N3O2 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
PubChem CID146456327
Molecular FormulaC27H25F2N3O2
Molecular Weight461.51 g/mol
Exact Mass461.19
IUPAC Name3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H25F2N3O2/c1-16-11-23(28)5-6-24(16)21-12-19(15-32-8-9-34-27(32)30)13-22(14-21)26(33)31-18(3)20-4-7-25(29)17(2)10-20/h4-14,18,30H,15H2,1-3H3,(H,31,33)/b30-27-/t18-/m0/s1
InChIKeyQYAYPPKUMJPFKD-BGZRZLJXSA-N
XLogP5.66
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146456327) is 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The InChIKey is QYAYPPKUMJPFKD-BGZRZLJXSA-N. The full InChI is InChI=1S/C27H25F2N3O2/c1-16-11-23(28)5-6-24(16)21-12-19(15-32-8-9-34-27(32)30)13-22(14-21)26(33)31-18(3)20-4-7-25(29)17(2)10-20/h4-14,18,30H,15H2,1-3H3,(H,31,33)/b30-27-/t18-/m0/s1.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 461.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).