N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine

C29H27F4N5O2 — CID 166556233

About N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine (PubChem CID 166556233) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine
• PubChem CID: 166556233
• Molecular Formula: C29H27F4N5O2
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine
• SMILES: COCC(C)(C)NCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C29H27F4N5O2/c1-28(2,15-39-4)34-14-17-10-23(29(31,32)33)25-24(11-17)36-27(40-25)19-7-5-6-18(12-19)21-9-8-20(30)13-22(21)26-37-35-16-38(26)3/h5-13,16,34H,14-15H2,1-4H3
• InChIKey: UYCCEIMWFIBYGL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine?

The IUPAC name of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine (CID 166556233) is N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine.

What is the SMILES notation for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine?

The canonical SMILES for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine is COCC(C)(C)NCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.

What is the InChIKey of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine?

The InChIKey is UYCCEIMWFIBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c1-28(2,15-39-4)34-14-17-10-23(29(31,32)33)25-24(11-17)36-27(40-25)19-7-5-6-18(12-19)21-9-8-20(30)13-22(21)26-37-35-16-38(26)3/h5-13,16,34H,14-15H2,1-4H3.

What are the key properties of N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine?

N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine has a molecular weight of 553.56 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 166556233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).