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

C30H27F4N5O — CID 166556229

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

1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine (PubChem CID 166556229) has the molecular formula C30H27F4N5O and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine
• PubChem CID: 166556229
• Molecular Formula: C30H27F4N5O
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine
• SMILES: CN(Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1)CC1CCC1
• InChI: InChI=1S/C30H27F4N5O/c1-38(15-18-5-3-6-18)16-19-11-25(30(32,33)34)27-26(12-19)36-29(40-27)21-8-4-7-20(13-21)23-10-9-22(31)14-24(23)28-37-35-17-39(28)2/h4,7-14,17-18H,3,5-6,15-16H2,1-2H3
• InChIKey: RGYGMOJBSHEOMK-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 59.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine (CID 166556229) is 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine.

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

The canonical SMILES for 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine is CN(Cc1cc(C(F)(F)F)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1)CC1CCC1.

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

The InChIKey is RGYGMOJBSHEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O/c1-38(15-18-5-3-6-18)16-19-11-25(30(32,33)34)27-26(12-19)36-29(40-27)21-8-4-7-20(13-21)23-10-9-22(31)14-24(23)28-37-35-17-39(28)2/h4,7-14,17-18H,3,5-6,15-16H2,1-2H3.

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

1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine has a molecular weight of 549.57 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 166556229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).