4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

C24H28F3N3O3 — CID 25224474

IUPAC4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILES[2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/i4D3
InChIKeyLBHLFPGPEGDCJG-GKOSEXJESA-N
MW466.52 g/mol
LogP5.91
Rot. Bonds10

About 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine

4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (PubChem CID 25224474) has the molecular formula C24H28F3N3O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
PubChem CID25224474
Molecular FormulaC24H28F3N3O3
Molecular Weight466.52 g/mol
Exact Mass466.23
IUPAC Name4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
SMILES[2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
InChIInChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/i4D3
InChIKeyLBHLFPGPEGDCJG-GKOSEXJESA-N
XLogP5.91
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 154731824
4-N-[6-methoxy-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827754
[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
CID 158138121
5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 121380099
4-N-[2,6-dimethoxy-4-methyl-5-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine
CID 50992802
4-N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]hexane-1,4-diamine
CID 13268306
4-N-[2,6-dimethoxy-4-methyl-5-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]oxyquinolin-8-yl]pentane-1,4-diamine
CID 142825925
4-N-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]-1-N-[(3R)-3-ethyl-3-pent-4-en-2-ylperoxycyclohexyl]pentane-1,4-diamine
CID 155178527
2,6-dimethoxy-4-methyl-8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 11058632
tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
CID 69411664
4-N-[6-methoxy-5-[4-(trifluoromethoxy)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827756
2,6-dimethoxy-4-[[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]methyl]phenol
CID 118707112

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine (CID 25224474) is 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is [2H]C([2H])([2H])Oc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1.
What is the InChIKey of 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
The InChIKey is LBHLFPGPEGDCJG-GKOSEXJESA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/i4D3.
What are the key properties of 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine?
4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine has a molecular weight of 466.52 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 25224474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).