4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine

C26H31F3N4O — CID 15986533

IUPAC4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine
SMILESCN(C)c1cc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C26H31F3N4O/c1-33(2)23-15-25(32-22-9-5-4-8-21(22)23)31-20-13-11-18(12-14-20)16-30-17-19-7-3-6-10-24(19)34-26(27,28)29/h3-10,15,18,20,30H,11-14,16-17H2,1-2H3,(H,31,32)
InChIKeyBYNMNEBONXCYJT-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.96
Rot. Bonds8

About 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine

4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine (PubChem CID 15986533) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine
PubChem CID15986533
Molecular FormulaC26H31F3N4O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine
SMILESCN(C)c1cc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C26H31F3N4O/c1-33(2)23-15-25(32-22-9-5-4-8-21(22)23)31-20-13-11-18(12-14-20)16-30-17-19-7-3-6-10-24(19)34-26(27,28)29/h3-10,15,18,20,30H,11-14,16-17H2,1-2H3,(H,31,32)
InChIKeyBYNMNEBONXCYJT-UHFFFAOYSA-N
XLogP5.96
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine (CID 15986533) is 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine is CN(C)c1cc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine?
The InChIKey is BYNMNEBONXCYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-33(2)23-15-25(32-22-9-5-4-8-21(22)23)31-20-13-11-18(12-14-20)16-30-17-19-7-3-6-10-24(19)34-26(27,28)29/h3-10,15,18,20,30H,11-14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine?
4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine has a molecular weight of 472.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]quinoline-2,4-diamine is sourced from PubChem (CID 15986533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).