N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine

C26H24FN5O2 — CID 175544267

IUPACN-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1
InChIInChI=1S/C26H24FN5O2/c1-32-16-29-31-25(32)23-19(18-6-4-3-5-7-18)9-10-20(27)24(23)26-30-21-14-17(8-11-22(21)34-26)15-28-12-13-33-2/h3-11,14,16,28H,12-13,15H2,1-2H3
InChIKeyHZIAUNFILSJZEL-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.83
Rot. Bonds8

About N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine

N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 175544267) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID175544267
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC NameN-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1
InChIInChI=1S/C26H24FN5O2/c1-32-16-29-31-25(32)23-19(18-6-4-3-5-7-18)9-10-20(27)24(23)26-30-21-14-17(8-11-22(21)34-26)15-28-12-13-33-2/h3-11,14,16,28H,12-13,15H2,1-2H3
InChIKeyHZIAUNFILSJZEL-UHFFFAOYSA-N
XLogP4.83
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methoxypropan-1-amine
CID 175544352
1-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]butan-2-ol
CID 175544303
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine;molecular hydrogen
CID 166556431
1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
CID 175544321
(1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
CID 175544410
N-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
CID 166557579
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357625
2-[[3-(7-methyl-6-phenyl-1,3-benzoxazol-2-yl)phenyl]methylamino]ethanol
CID 177379626
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]-1-(oxetan-3-yl)methanamine
CID 166556845
[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methanol
CID 166557430
1-[[[7-fluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]methyl]cyclobutan-1-ol
CID 166557305

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine (CID 175544267) is N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1ccc2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1.
What is the InChIKey of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is HZIAUNFILSJZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-32-16-29-31-25(32)23-19(18-6-4-3-5-7-18)9-10-20(27)24(23)26-30-21-14-17(8-11-22(21)34-26)15-28-12-13-33-2/h3-11,14,16,28H,12-13,15H2,1-2H3.
What are the key properties of N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine?
N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 457.51 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 175544267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).