3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride

C25H30BrCl2F3N4O — CID 87996131

IUPAC3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride
SMILESCNc1c(C2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)c(N)nc2ccccc12.Cl.Cl
InChIInChI=1S/C25H28BrF3N4O.2ClH/c1-31-23-19-4-2-3-5-20(19)33-24(30)22(23)16-7-10-18(11-8-16)32-13-12-15-6-9-17(26)14-21(15)34-25(27,28)29;;/h2-6,9,14,16,18,32H,7-8,10-13H2,1H3,(H3,30,31,33);2*1H
InChIKeyVEZBXCUWQRWIBJ-UHFFFAOYSA-N
MW610.35 g/mol
LogP7.22
Rot. Bonds7

About 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride

3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride (PubChem CID 87996131) has the molecular formula C25H30BrCl2F3N4O and a molecular weight of 610.35 g/mol. Its IUPAC name is 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride
PubChem CID87996131
Molecular FormulaC25H30BrCl2F3N4O
Molecular Weight610.35 g/mol
Exact Mass608.09
IUPAC Name3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride
SMILESCNc1c(C2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)c(N)nc2ccccc12.Cl.Cl
InChIInChI=1S/C25H28BrF3N4O.2ClH/c1-31-23-19-4-2-3-5-20(19)33-24(30)22(23)16-7-10-18(11-8-16)32-13-12-15-6-9-17(26)14-21(15)34-25(27,28)29;;/h2-6,9,14,16,18,32H,7-8,10-13H2,1H3,(H3,30,31,33);2*1H
InChIKeyVEZBXCUWQRWIBJ-UHFFFAOYSA-N
XLogP7.22
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.35
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride?
The IUPAC name of 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride (CID 87996131) is 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride.
What is the SMILES notation for 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride?
The canonical SMILES for 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride is CNc1c(C2CCC(NCCc3ccc(Br)cc3OC(F)(F)F)CC2)c(N)nc2ccccc12.Cl.Cl.
What is the InChIKey of 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride?
The InChIKey is VEZBXCUWQRWIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF3N4O.2ClH/c1-31-23-19-4-2-3-5-20(19)33-24(30)22(23)16-7-10-18(11-8-16)32-13-12-15-6-9-17(26)14-21(15)34-25(27,28)29;;/h2-6,9,14,16,18,32H,7-8,10-13H2,1H3,(H3,30,31,33);2*1H.
What are the key properties of 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride?
3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride has a molecular weight of 610.35 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-bromo-2-(trifluoromethoxy)phenyl]ethylamino]cyclohexyl]-4-N-methylquinoline-2,4-diamine;dihydrochloride is sourced from PubChem (CID 87996131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).