1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol

C29H25F4N5O2 — CID 175544321

About 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol

1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 175544321) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
• PubChem CID: 175544321
• Molecular Formula: C29H25F4N5O2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.19
• IUPAC Name: 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
• SMILES: Cn1cnnc1-c1c(-c2ccccc2)ccc(F)c1-c1nc2cc(CNCC(O)C3CC3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)24-19(17-5-3-2-4-6-17)9-10-21(30)25(24)28-36-22-12-16(13-34-14-23(39)18-7-8-18)11-20(26(22)40-28)29(31,32)33/h2-6,9-12,15,18,23,34,39H,7-8,13-14H2,1H3
• InChIKey: GJLUDAKCQXJUAM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol?

The IUPAC name of 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol (CID 175544321) is 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol.

What is the SMILES notation for 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol?

The canonical SMILES for 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol is Cn1cnnc1-c1c(-c2ccccc2)ccc(F)c1-c1nc2cc(CNCC(O)C3CC3)cc(C(F)(F)F)c2o1.

What is the InChIKey of 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol?

The InChIKey is GJLUDAKCQXJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)24-19(17-5-3-2-4-6-17)9-10-21(30)25(24)28-36-22-12-16(13-34-14-23(39)18-7-8-18)11-20(26(22)40-28)29(31,32)33/h2-6,9-12,15,18,23,34,39H,7-8,13-14H2,1H3.

What are the key properties of 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol?

1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol has a molecular weight of 551.54 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[[2-[6-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 175544321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).