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

C23H19ClF4N4 — CID 155165422

IUPAC4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(C(c4nc5ccc(Cl)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C23H19ClF4N4/c24-14-1-3-19-20(11-14)31-22(30-19)21(23(26,27)28)32-9-6-13(7-10-32)16-5-8-29-18-4-2-15(25)12-17(16)18/h1-5,8,11-13,21H,6-7,9-10H2,(H,30,31)
InChIKeyUAUMSWUZZJBAKI-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.39
Rot. Bonds3

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

4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline (PubChem CID 155165422) has the molecular formula C23H19ClF4N4 and a molecular weight of 462.88 g/mol. Its IUPAC name is 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
PubChem CID155165422
Molecular FormulaC23H19ClF4N4
Molecular Weight462.88 g/mol
Exact Mass462.12
IUPAC Name4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline
SMILESFc1ccc2nccc(C3CCN(C(c4nc5ccc(Cl)cc5[nH]4)C(F)(F)F)CC3)c2c1
InChIInChI=1S/C23H19ClF4N4/c24-14-1-3-19-20(11-14)31-22(30-19)21(23(26,27)28)32-9-6-13(7-10-32)16-5-8-29-18-4-2-15(25)12-17(16)18/h1-5,8,11-13,21H,6-7,9-10H2,(H,30,31)
InChIKeyUAUMSWUZZJBAKI-UHFFFAOYSA-N
XLogP6.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The IUPAC name of 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline (CID 155165422) is 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline.
What is the SMILES notation for 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The canonical SMILES for 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline is Fc1ccc2nccc(C3CCN(C(c4nc5ccc(Cl)cc5[nH]4)C(F)(F)F)CC3)c2c1.
What is the InChIKey of 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
The InChIKey is UAUMSWUZZJBAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4/c24-14-1-3-19-20(11-14)31-22(30-19)21(23(26,27)28)32-9-6-13(7-10-32)16-5-8-29-18-4-2-15(25)12-17(16)18/h1-5,8,11-13,21H,6-7,9-10H2,(H,30,31).
What are the key properties of 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline?
4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline has a molecular weight of 462.88 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(6-chloro-1H-benzimidazol-2-yl)-2,2,2-trifluoroethyl]piperidin-4-yl]-6-fluoroquinoline is sourced from PubChem (CID 155165422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).