(1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

C28H22F4N4O3 — CID 175544326

About (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol

(1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (PubChem CID 175544326) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
• PubChem CID: 175544326
• Molecular Formula: C28H22F4N4O3
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16
• IUPAC Name: (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
• SMILES: O[C@@H]1CCCC1NCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nnco3)nc2c1
• InChI: InChI=1S/C28H22F4N4O3/c29-19-10-9-17(16-5-2-1-3-6-16)23(27-36-34-14-38-27)24(19)26-35-21-12-15(13-33-20-7-4-8-22(20)37)11-18(25(21)39-26)28(30,31)32/h1-3,5-6,9-12,14,20,22,33,37H,4,7-8,13H2/t20?,22-/m1/s1
• InChIKey: NDUHMZDUVDOEDG-LWMIZPGFSA-N
• XLogP: 6.37
• TPSA: 97.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The IUPAC name of (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol (CID 175544326) is (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol.

What is the SMILES notation for (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The canonical SMILES for (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is O[C@@H]1CCCC1NCc1cc(C(F)(F)F)c2oc(-c3c(F)ccc(-c4ccccc4)c3-c3nnco3)nc2c1.

What is the InChIKey of (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

The InChIKey is NDUHMZDUVDOEDG-LWMIZPGFSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c29-19-10-9-17(16-5-2-1-3-6-16)23(27-36-34-14-38-27)24(19)26-35-21-12-15(13-33-20-7-4-8-22(20)37)11-18(25(21)39-26)28(30,31)32/h1-3,5-6,9-12,14,20,22,33,37H,4,7-8,13H2/t20?,22-/m1/s1.

What are the key properties of (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol?

(1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol has a molecular weight of 538.50 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[2-[6-fluoro-2-(1,3,4-oxadiazol-2-yl)-3-phenylphenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 175544326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).