4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)

C96H88ClF11N12 — CID 158351568

IUPAC4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)
SMILESCC(c1nc2cc(Cl)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22ClF2N3.3C24H22F3N3/c1-13(24-29-22-11-19(25)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(26)10-18(17)21;3*1-13(24-29-22-11-19(26)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(25)10-18(17)21/h4*6-15H,2-5H2,1H3,(H,29,30)/t;3*13-,14?,15?/m.100/s1
InChIKeyGSJNQLHQBFLFTL-WVFYEJHZSA-N
MW1654.27 g/mol
LogP26.94
Rot. Bonds12

About 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)

4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) (PubChem CID 158351568) has the molecular formula C96H88ClF11N12 and a molecular weight of 1654.27 g/mol. Its IUPAC name is 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline).

Molecular Properties

Compound Name4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)
PubChem CID158351568
Molecular FormulaC96H88ClF11N12
Molecular Weight1654.27 g/mol
Exact Mass1652.68
IUPAC Name4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)
SMILESCC(c1nc2cc(Cl)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22ClF2N3.3C24H22F3N3/c1-13(24-29-22-11-19(25)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(26)10-18(17)21;3*1-13(24-29-22-11-19(26)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(25)10-18(17)21/h4*6-15H,2-5H2,1H3,(H,29,30)/t;3*13-,14?,15?/m.100/s1
InChIKeyGSJNQLHQBFLFTL-WVFYEJHZSA-N
XLogP26.94
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.27
LogP ≤ 526.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) with MolForge

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Related Compounds

4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
CID 164611621
4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
CID 134285174
4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 139336466
4-[4-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
CID 141760544
4-[4-[(1R)-1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 162466516
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; ruthenium(3+); hexafluorophosphate
CID 6481876
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; pyrazine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980901
US11472788, Example A1a
CID 138664002
US11472788, Example A41
CID 138664022
US11472788, Example A12
CID 138664419
US11472788, Example A22
CID 138664977
US11472788, Example A23a
CID 138664250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)?
The IUPAC name of 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) (CID 158351568) is 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline).
What is the SMILES notation for 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)?
The canonical SMILES for 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) is CC(c1nc2cc(Cl)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)?
The InChIKey is GSJNQLHQBFLFTL-WVFYEJHZSA-N. The full InChI is InChI=1S/C24H22ClF2N3.3C24H22F3N3/c1-13(24-29-22-11-19(25)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(26)10-18(17)21;3*1-13(24-29-22-11-19(26)20(27)12-23(22)30-24)14-2-4-15(5-3-14)17-8-9-28-21-7-6-16(25)10-18(17)21/h4*6-15H,2-5H2,1H3,(H,29,30)/t;3*13-,14?,15?/m.100/s1.
What are the key properties of 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline)?
4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) has a molecular weight of 1654.27 g/mol, XLogP of 26.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline;bis(4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline) is sourced from PubChem (CID 158351568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).