6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline

C29H31F3N4O — CID 18414139

IUPAC6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCC(c4c[nH]c5ccc(C(F)(F)F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H31F3N4O/c1-37-23-15-20-3-2-10-33-28(20)27(17-23)36-13-11-35(12-14-36)22-7-4-19(5-8-22)25-18-34-26-9-6-21(16-24(25)26)29(30,31)32/h2-3,6,9-10,15-19,22,34H,4-5,7-8,11-14H2,1H3
InChIKeyOTAVZPAFFARTJJ-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.59
Rot. Bonds4

About 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline

6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 18414139) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline
PubChem CID18414139
Molecular FormulaC29H31F3N4O
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline
SMILESCOc1cc(N2CCN(C3CCC(c4c[nH]c5ccc(C(F)(F)F)cc45)CC3)CC2)c2ncccc2c1
InChIInChI=1S/C29H31F3N4O/c1-37-23-15-20-3-2-10-33-28(20)27(17-23)36-13-11-35(12-14-36)22-7-4-19(5-8-22)25-18-34-26-9-6-21(16-24(25)26)29(30,31)32/h2-3,6,9-10,15-19,22,34H,4-5,7-8,11-14H2,1H3
InChIKeyOTAVZPAFFARTJJ-UHFFFAOYSA-N
XLogP6.59
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline (CID 18414139) is 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline is COc1cc(N2CCN(C3CCC(c4c[nH]c5ccc(C(F)(F)F)cc45)CC3)CC2)c2ncccc2c1.
What is the InChIKey of 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is OTAVZPAFFARTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c1-37-23-15-20-3-2-10-33-28(20)27(17-23)36-13-11-35(12-14-36)22-7-4-19(5-8-22)25-18-34-26-9-6-21(16-24(25)26)29(30,31)32/h2-3,6,9-10,15-19,22,34H,4-5,7-8,11-14H2,1H3.
What are the key properties of 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline?
6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline has a molecular weight of 508.59 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-[4-[4-[5-(trifluoromethyl)-1H-indol-3-yl]cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 18414139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).