6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline

C26H23F4N3O — CID 146318346

IUPAC6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
SMILESCCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C26H23F4N3O/c1-2-16(25-32-21-5-3-13(26(28,29)30)9-22(21)33-25)24-17-11-15(12-18(17)24)34-23-7-8-31-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,32,33)/t15?,16?,17-,18+,24?
InChIKeyAWYJCJLQWNBDIH-CXTBBMOCSA-N
MW469.48 g/mol
LogP6.87
Rot. Bonds5

About 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline

6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline (PubChem CID 146318346) has the molecular formula C26H23F4N3O and a molecular weight of 469.48 g/mol. Its IUPAC name is 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline.

Molecular Properties

Compound Name6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
PubChem CID146318346
Molecular FormulaC26H23F4N3O
Molecular Weight469.48 g/mol
Exact Mass469.18
IUPAC Name6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
SMILESCCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C26H23F4N3O/c1-2-16(25-32-21-5-3-13(26(28,29)30)9-22(21)33-25)24-17-11-15(12-18(17)24)34-23-7-8-31-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,32,33)/t15?,16?,17-,18+,24?
InChIKeyAWYJCJLQWNBDIH-CXTBBMOCSA-N
XLogP6.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The IUPAC name of 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline (CID 146318346) is 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline.
What is the SMILES notation for 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The canonical SMILES for 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline is CCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The InChIKey is AWYJCJLQWNBDIH-CXTBBMOCSA-N. The full InChI is InChI=1S/C26H23F4N3O/c1-2-16(25-32-21-5-3-13(26(28,29)30)9-22(21)33-25)24-17-11-15(12-18(17)24)34-23-7-8-31-20-6-4-14(27)10-19(20)23/h3-10,15-18,24H,2,11-12H2,1H3,(H,32,33)/t15?,16?,17-,18+,24?.
What are the key properties of 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline has a molecular weight of 469.48 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[(1S,5R)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline is sourced from PubChem (CID 146318346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).