(1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine

C30H27F4N5O — CID 175544410

About (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine

(1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine (PubChem CID 175544410) has the molecular formula C30H27F4N5O and a molecular weight of 549.57 g/mol. Its IUPAC name is (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
• PubChem CID: 175544410
• Molecular Formula: C30H27F4N5O
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.22
• IUPAC Name: (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
• SMILES: C[C@H](NCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1)C1CCC1
• InChI: InChI=1S/C30H27F4N5O/c1-17(19-9-6-10-19)35-15-18-13-22(30(32,33)34)27-24(14-18)37-29(40-27)26-23(31)12-11-21(20-7-4-3-5-8-20)25(26)28-38-36-16-39(28)2/h3-5,7-8,11-14,16-17,19,35H,6,9-10,15H2,1-2H3/t17-/m0/s1
• InChIKey: JCRWDORUENBPHG-KRWDZBQOSA-N
• XLogP: 7.39
• TPSA: 68.77 Ų
• H-Bond Donors: 1
• 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	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?

The IUPAC name of (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine (CID 175544410) is (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine.

What is the SMILES notation for (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?

The canonical SMILES for (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine is C[C@H](NCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nncn3C)nc2c1)C1CCC1.

What is the InChIKey of (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?

The InChIKey is JCRWDORUENBPHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H27F4N5O/c1-17(19-9-6-10-19)35-15-18-13-22(30(32,33)34)27-24(14-18)37-29(40-27)26-23(31)12-11-21(20-7-4-3-5-8-20)25(26)28-38-36-16-39(28)2/h3-5,7-8,11-14,16-17,19,35H,6,9-10,15H2,1-2H3/t17-/m0/s1.

What are the key properties of (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?

(1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine has a molecular weight of 549.57 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-cyclobutyl-N-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 175544410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).