4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline

C23H22ClFN4 — CID 138664300

IUPAC4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESC[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H22ClFN4/c1-14(23-27-21-4-2-16(24)12-22(21)28-23)29-10-7-15(8-11-29)18-6-9-26-20-5-3-17(25)13-19(18)20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyOSFNWXPXMBUQJX-CQSZACIVSA-N
MW408.91 g/mol
LogP5.84
Rot. Bonds3

About 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138664300) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID138664300
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC Name4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESC[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H22ClFN4/c1-14(23-27-21-4-2-16(24)12-22(21)28-23)29-10-7-15(8-11-29)18-6-9-26-20-5-3-17(25)13-19(18)20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyOSFNWXPXMBUQJX-CQSZACIVSA-N
XLogP5.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline (CID 138664300) is 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline is C[C@H](c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is OSFNWXPXMBUQJX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClFN4/c1-14(23-27-21-4-2-16(24)12-22(21)28-23)29-10-7-15(8-11-29)18-6-9-26-20-5-3-17(25)13-19(18)20/h2-6,9,12-15H,7-8,10-11H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 408.91 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).