6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline

C26H26F2N4 — CID 166731305

IUPAC6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline
SMILESCc1ccc(-c2n[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)n2)cc1F
InChIInChI=1S/C26H26F2N4/c1-15-3-4-19(13-23(15)28)26-30-25(31-32-26)16(2)17-5-7-18(8-6-17)21-11-12-29-24-10-9-20(27)14-22(21)24/h3-4,9-14,16-18H,5-8H2,1-2H3,(H,30,31,32)
InChIKeyKNVDKPIPZQKWNE-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.68
Rot. Bonds4

About 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline

6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline (PubChem CID 166731305) has the molecular formula C26H26F2N4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline.

Molecular Properties

Compound Name6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline
PubChem CID166731305
Molecular FormulaC26H26F2N4
Molecular Weight432.52 g/mol
Exact Mass432.21
IUPAC Name6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline
SMILESCc1ccc(-c2n[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)n2)cc1F
InChIInChI=1S/C26H26F2N4/c1-15-3-4-19(13-23(15)28)26-30-25(31-32-26)16(2)17-5-7-18(8-6-17)21-11-12-29-24-10-9-20(27)14-22(21)24/h3-4,9-14,16-18H,5-8H2,1-2H3,(H,30,31,32)
InChIKeyKNVDKPIPZQKWNE-UHFFFAOYSA-N
XLogP6.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline?
The IUPAC name of 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline (CID 166731305) is 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline.
What is the SMILES notation for 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline?
The canonical SMILES for 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline is Cc1ccc(-c2n[nH]c(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)n2)cc1F.
What is the InChIKey of 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline?
The InChIKey is KNVDKPIPZQKWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4/c1-15-3-4-19(13-23(15)28)26-30-25(31-32-26)16(2)17-5-7-18(8-6-17)21-11-12-29-24-10-9-20(27)14-22(21)24/h3-4,9-14,16-18H,5-8H2,1-2H3,(H,30,31,32).
What are the key properties of 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline?
6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline has a molecular weight of 432.52 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-[1-[3-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl]cyclohexyl]quinoline is sourced from PubChem (CID 166731305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).