4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline

C24H26F6N6 — CID 118720081

IUPAC4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-n2cc(CN3CCN(C4CCCCC4)CC3)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H26F6N6/c25-23(26,27)19-8-4-7-18-20(13-21(24(28,29)30)31-22(18)19)36-15-16(32-33-36)14-34-9-11-35(12-10-34)17-5-2-1-3-6-17/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2
InChIKeyGVPLVRZELOGWPN-UHFFFAOYSA-N
MW512.50 g/mol
LogP5.30
Rot. Bonds4

About 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline

4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline (PubChem CID 118720081) has the molecular formula C24H26F6N6 and a molecular weight of 512.50 g/mol. Its IUPAC name is 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
PubChem CID118720081
Molecular FormulaC24H26F6N6
Molecular Weight512.50 g/mol
Exact Mass512.21
IUPAC Name4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-n2cc(CN3CCN(C4CCCCC4)CC3)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H26F6N6/c25-23(26,27)19-8-4-7-18-20(13-21(24(28,29)30)31-22(18)19)36-15-16(32-33-36)14-34-9-11-35(12-10-34)17-5-2-1-3-6-17/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2
InChIKeyGVPLVRZELOGWPN-UHFFFAOYSA-N
XLogP5.30
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline (CID 118720081) is 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline is FC(F)(F)c1cc(-n2cc(CN3CCN(C4CCCCC4)CC3)nn2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The InChIKey is GVPLVRZELOGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N6/c25-23(26,27)19-8-4-7-18-20(13-21(24(28,29)30)31-22(18)19)36-15-16(32-33-36)14-34-9-11-35(12-10-34)17-5-2-1-3-6-17/h4,7-8,13,15,17H,1-3,5-6,9-12,14H2.
What are the key properties of 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline has a molecular weight of 512.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline is sourced from PubChem (CID 118720081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).