4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline

C24H22F3N3 — CID 138664417

IUPAC4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22F3N3/c1-13(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/h6-15H,2-5H2,1H3,(H,29,30)/t13-,14?,15?/m0/s1
InChIKeyDVGDNBRWZBIRDO-NFOMZHRRSA-N
MW409.46 g/mol
LogP6.61
Rot. Bonds3

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

4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138664417) has the molecular formula C24H22F3N3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138664417
Molecular FormulaC24H22F3N3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESC[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H22F3N3/c1-13(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/h6-15H,2-5H2,1H3,(H,29,30)/t13-,14?,15?/m0/s1
InChIKeyDVGDNBRWZBIRDO-NFOMZHRRSA-N
XLogP6.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (CID 138664417) is 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is C[C@H](c1nc2cc(F)c(F)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is DVGDNBRWZBIRDO-NFOMZHRRSA-N. The full InChI is InChI=1S/C24H22F3N3/c1-13(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/h6-15H,2-5H2,1H3,(H,29,30)/t13-,14?,15?/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 409.46 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138664417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).