1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol

C27H24F3N5O2 — CID 166556208

IUPAC1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC(C)(C)O)c(F)c(F)c3o2)c1
InChIInChI=1S/C27H24F3N5O2/c1-27(2,36)13-31-12-17-10-21-24(23(30)22(17)29)37-26(33-21)16-6-4-5-15(9-16)19-8-7-18(28)11-20(19)25-34-32-14-35(25)3/h4-11,14,31,36H,12-13H2,1-3H3
InChIKeyUJRNXPHDVAJDOO-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.24
Rot. Bonds7

About 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol

1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 166556208) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
PubChem CID166556208
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC(C)(C)O)c(F)c(F)c3o2)c1
InChIInChI=1S/C27H24F3N5O2/c1-27(2,36)13-31-12-17-10-21-24(23(30)22(17)29)37-26(33-21)16-6-4-5-15(9-16)19-8-7-18(28)11-20(19)25-34-32-14-35(25)3/h4-11,14,31,36H,12-13H2,1-3H3
InChIKeyUJRNXPHDVAJDOO-UHFFFAOYSA-N
XLogP5.24
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol (CID 166556208) is 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CNCC(C)(C)O)c(F)c(F)c3o2)c1.
What is the InChIKey of 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?
The InChIKey is UJRNXPHDVAJDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-27(2,36)13-31-12-17-10-21-24(23(30)22(17)29)37-26(33-21)16-6-4-5-15(9-16)19-8-7-18(28)11-20(19)25-34-32-14-35(25)3/h4-11,14,31,36H,12-13H2,1-3H3.
What are the key properties of 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol?
1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 507.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6,7-difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 166556208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).