4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline

C29H32FN3 — CID 138664674

IUPAC4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESCC(c1nc2ccc(C3CCCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C29H32FN3/c1-18(29-32-27-12-10-22(16-28(27)33-29)20-4-2-3-5-20)19-6-8-21(9-7-19)24-14-15-31-26-13-11-23(30)17-25(24)26/h10-21H,2-9H2,1H3,(H,32,33)
InChIKeySKQVGGARLPEVAH-UHFFFAOYSA-N
MW441.59 g/mol
LogP7.99
Rot. Bonds4

About 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline

4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (PubChem CID 138664674) has the molecular formula C29H32FN3 and a molecular weight of 441.59 g/mol. Its IUPAC name is 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.

Molecular Properties

Compound Name4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
PubChem CID138664674
Molecular FormulaC29H32FN3
Molecular Weight441.59 g/mol
Exact Mass441.26
IUPAC Name4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
SMILESCC(c1nc2ccc(C3CCCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C29H32FN3/c1-18(29-32-27-12-10-22(16-28(27)33-29)20-4-2-3-5-20)19-6-8-21(9-7-19)24-14-15-31-26-13-11-23(30)17-25(24)26/h10-21H,2-9H2,1H3,(H,32,33)
InChIKeySKQVGGARLPEVAH-UHFFFAOYSA-N
XLogP7.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The IUPAC name of 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline (CID 138664674) is 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline.
What is the SMILES notation for 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The canonical SMILES for 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is CC(c1nc2ccc(C3CCCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
The InChIKey is SKQVGGARLPEVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3/c1-18(29-32-27-12-10-22(16-28(27)33-29)20-4-2-3-5-20)19-6-8-21(9-7-19)24-14-15-31-26-13-11-23(30)17-25(24)26/h10-21H,2-9H2,1H3,(H,32,33).
What are the key properties of 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline?
4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline has a molecular weight of 441.59 g/mol, XLogP of 7.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline is sourced from PubChem (CID 138664674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).