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

C22H20ClFN4 — CID 138664022

IUPAC4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(N3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H20ClFN4/c23-15-1-3-19-20(12-15)27-22(26-19)11-14-6-9-28(10-7-14)21-5-8-25-18-4-2-16(24)13-17(18)21/h1-5,8,12-14H,6-7,9-11H2,(H,26,27)
InChIKeyXKFIHNSEUZSCLE-UHFFFAOYSA-N
MW394.88 g/mol
LogP5.36
Rot. Bonds3

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

4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline (PubChem CID 138664022) has the molecular formula C22H20ClFN4 and a molecular weight of 394.88 g/mol. Its IUPAC name is 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline
PubChem CID138664022
Molecular FormulaC22H20ClFN4
Molecular Weight394.88 g/mol
Exact Mass394.14
IUPAC Name4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(N3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H20ClFN4/c23-15-1-3-19-20(12-15)27-22(26-19)11-14-6-9-28(10-7-14)21-5-8-25-18-4-2-16(24)13-17(18)21/h1-5,8,12-14H,6-7,9-11H2,(H,26,27)
InChIKeyXKFIHNSEUZSCLE-UHFFFAOYSA-N
XLogP5.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline (CID 138664022) is 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline is Fc1ccc2nccc(N3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1.
What is the InChIKey of 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline?
The InChIKey is XKFIHNSEUZSCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4/c23-15-1-3-19-20(12-15)27-22(26-19)11-14-6-9-28(10-7-14)21-5-8-25-18-4-2-16(24)13-17(18)21/h1-5,8,12-14H,6-7,9-11H2,(H,26,27).
What are the key properties of 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline?
4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline has a molecular weight of 394.88 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).