4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

C22H19ClF2N4 — CID 138664292

IUPAC4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(Cc4nc5cc(Cl)c(F)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H19ClF2N4/c23-17-10-20-21(11-18(17)25)28-22(27-20)12-29-7-4-13(5-8-29)15-3-6-26-19-2-1-14(24)9-16(15)19/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,27,28)
InChIKeyPVFVEQGGURNANM-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.42
Rot. Bonds3

About 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline

4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 138664292) has the molecular formula C22H19ClF2N4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID138664292
Molecular FormulaC22H19ClF2N4
Molecular Weight412.87 g/mol
Exact Mass412.13
IUPAC Name4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(Cc4nc5cc(Cl)c(F)cc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H19ClF2N4/c23-17-10-20-21(11-18(17)25)28-22(27-20)12-29-7-4-13(5-8-29)15-3-6-26-19-2-1-14(24)9-16(15)19/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,27,28)
InChIKeyPVFVEQGGURNANM-UHFFFAOYSA-N
XLogP5.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline (CID 138664292) is 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCN(Cc4nc5cc(Cl)c(F)cc5[nH]4)CC3)c2c1.
What is the InChIKey of 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is PVFVEQGGURNANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4/c23-17-10-20-21(11-18(17)25)28-22(27-20)12-29-7-4-13(5-8-29)15-3-6-26-19-2-1-14(24)9-16(15)19/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,27,28).
What are the key properties of 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 412.87 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 138664292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).