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

C28H28FN5O2 — CID 166556291

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

(2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine (PubChem CID 166556291) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine.

Molecular Properties

• Compound Name: (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine
• PubChem CID: 166556291
• Molecular Formula: C28H28FN5O2
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.22
• IUPAC Name: (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine
• SMILES: COC[C@H](C)NCc1cc(C)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C28H28FN5O2/c1-17-10-19(14-30-18(2)15-35-4)11-25-26(17)36-28(32-25)21-7-5-6-20(12-21)23-9-8-22(29)13-24(23)27-33-31-16-34(27)3/h5-13,16,18,30H,14-15H2,1-4H3/t18-/m0/s1
• InChIKey: PQQVEEPFVWIKQZ-SFHVURJKSA-N
• XLogP: 5.53
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine (CID 166556291) is (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine.

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

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

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

The InChIKey is PQQVEEPFVWIKQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-17-10-19(14-30-18(2)15-35-4)11-25-26(17)36-28(32-25)21-7-5-6-20(12-21)23-9-8-22(29)13-24(23)27-33-31-16-34(27)3/h5-13,16,18,30H,14-15H2,1-4H3/t18-/m0/s1.

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

(2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine has a molecular weight of 485.56 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 166556291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).