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

C25H21F4N3O — CID 146318473

IUPAC6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
SMILESCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H21F4N3O/c1-12(24-31-20-4-2-13(25(27,28)29)8-21(20)32-24)23-16-10-15(11-17(16)23)33-22-6-7-30-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,31,32)/t12?,15?,16-,17+,23?
InChIKeyKJSAMWOAEDYRNB-FKJGDGODSA-N
MW455.46 g/mol
LogP6.48
Rot. Bonds4

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

6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline (PubChem CID 146318473) has the molecular formula C25H21F4N3O and a molecular weight of 455.46 g/mol. Its IUPAC name is 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline.

Molecular Properties

Compound Name6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
PubChem CID146318473
Molecular FormulaC25H21F4N3O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline
SMILESCC(c1nc2ccc(C(F)(F)F)cc2[nH]1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C25H21F4N3O/c1-12(24-31-20-4-2-13(25(27,28)29)8-21(20)32-24)23-16-10-15(11-17(16)23)33-22-6-7-30-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,31,32)/t12?,15?,16-,17+,23?
InChIKeyKJSAMWOAEDYRNB-FKJGDGODSA-N
XLogP6.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The IUPAC name of 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline (CID 146318473) is 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline.
What is the SMILES notation for 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The canonical SMILES for 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline is CC(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-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
The InChIKey is KJSAMWOAEDYRNB-FKJGDGODSA-N. The full InChI is InChI=1S/C25H21F4N3O/c1-12(24-31-20-4-2-13(25(27,28)29)8-21(20)32-24)23-16-10-15(11-17(16)23)33-22-6-7-30-19-5-3-14(26)9-18(19)22/h2-9,12,15-17,23H,10-11H2,1H3,(H,31,32)/t12?,15?,16-,17+,23?.
What are the key properties of 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline?
6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline has a molecular weight of 455.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[(1R,5S)-6-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-3-bicyclo[3.1.0]hexanyl]oxy]quinoline is sourced from PubChem (CID 146318473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).