(1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol

C29H25F4N5O2 — CID 175544383

About (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol

(1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol (PubChem CID 175544383) has the molecular formula C29H25F4N5O2 and a molecular weight of 551.54 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol.

Molecular Properties

• Compound Name: (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
• PubChem CID: 175544383
• Molecular Formula: C29H25F4N5O2
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.19
• IUPAC Name: (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol
• SMILES: Cn1cnnc1-c1c(-c2ccc(F)cc2)cccc1-c1nc2cc(CNC[C@@H](O)C3CC3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)25-20(17-7-9-19(30)10-8-17)3-2-4-21(25)28-36-23-12-16(13-34-14-24(39)18-5-6-18)11-22(26(23)40-28)29(31,32)33/h2-4,7-12,15,18,24,34,39H,5-6,13-14H2,1H3/t24-/m1/s1
• InChIKey: AVQVXGDNXQCFHF-XMMPIXPASA-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 (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol?

The IUPAC name of (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol (CID 175544383) is (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol.

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

The canonical SMILES for (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol is Cn1cnnc1-c1c(-c2ccc(F)cc2)cccc1-c1nc2cc(CNC[C@@H](O)C3CC3)cc(C(F)(F)F)c2o1.

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

The InChIKey is AVQVXGDNXQCFHF-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25F4N5O2/c1-38-15-35-37-27(38)25-20(17-7-9-19(30)10-8-17)3-2-4-21(25)28-36-23-12-16(13-34-14-24(39)18-5-6-18)11-22(26(23)40-28)29(31,32)33/h2-4,7-12,15,18,24,34,39H,5-6,13-14H2,1H3/t24-/m1/s1.

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

(1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-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 (1S)-1-cyclopropyl-2-[[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]ethanol is sourced from PubChem (CID 175544383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).