(2S)-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-methoxypropan-2-amine

C28H25F4N5O2 — CID 166557115

About (2S)-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-methoxypropan-2-amine

(2S)-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-methoxypropan-2-amine (PubChem CID 166557115) has the molecular formula C28H25F4N5O2 and a molecular weight of 539.53 g/mol. Its IUPAC name is (2S)-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-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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine
• PubChem CID: 166557115
• Molecular Formula: C28H25F4N5O2
• Molecular Weight: 539.53 g/mol
• Exact Mass: 539.19
• IUPAC Name: (2S)-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-methoxypropan-2-amine
• SMILES: COC[C@H](C)NCc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C28H25F4N5O2/c1-16(14-38-3)33-13-17-9-23(28(30,31)32)25-24(10-17)35-27(39-25)19-6-4-5-18(11-19)21-8-7-20(29)12-22(21)26-36-34-15-37(26)2/h4-12,15-16,33H,13-14H2,1-3H3/t16-/m0/s1
• InChIKey: WZECVGDOFLXUEI-INIZCTEOSA-N
• XLogP: 6.24
• TPSA: 78.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.53
LogP ≤ 5	6.24
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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine (CID 166557115) is (2S)-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-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine is COC[C@H](C)NCc1cc(C(F)(F)F)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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine?

The InChIKey is WZECVGDOFLXUEI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25F4N5O2/c1-16(14-38-3)33-13-17-9-23(28(30,31)32)25-24(10-17)35-27(39-25)19-6-4-5-18(11-19)21-8-7-20(29)12-22(21)26-36-34-15-37(26)2/h4-12,15-16,33H,13-14H2,1-3H3/t16-/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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine has a molecular weight of 539.53 g/mol, XLogP of 6.24, 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-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 166557115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).