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

C37H50F3N3O5 — CID 155178527

IUPAC4-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
SMILESC=CCC(C)OO[C@]1(CC)CCCC(NCCCC(C)Nc2cc(OC)c(Oc3cccc(C(F)(F)F)c3)c3c(C)cc(OC)nc23)C1
InChIInChI=1S/C37H50F3N3O5/c1-8-13-26(5)47-48-36(9-2)18-11-16-28(23-36)41-19-12-14-25(4)42-30-22-31(44-6)35(33-24(3)20-32(45-7)43-34(30)33)46-29-17-10-15-27(21-29)37(38,39)40/h8,10,15,17,20-22,25-26,28,41-42H,1,9,11-14,16,18-19,23H2,2-7H3/t25?,26?,28?,36-/m1/s1
InChIKeyUXGJMIBFVHSTHD-LJOIOFCNSA-N
MW673.82 g/mol
LogP9.55
Rot. Bonds17

About 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

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 (PubChem CID 155178527) has the molecular formula C37H50F3N3O5 and a molecular weight of 673.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID155178527
Molecular FormulaC37H50F3N3O5
Molecular Weight673.82 g/mol
Exact Mass673.37
IUPAC Name4-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
SMILESC=CCC(C)OO[C@]1(CC)CCCC(NCCCC(C)Nc2cc(OC)c(Oc3cccc(C(F)(F)F)c3)c3c(C)cc(OC)nc23)C1
InChIInChI=1S/C37H50F3N3O5/c1-8-13-26(5)47-48-36(9-2)18-11-16-28(23-36)41-19-12-14-25(4)42-30-22-31(44-6)35(33-24(3)20-32(45-7)43-34(30)33)46-29-17-10-15-27(21-29)37(38,39)40/h8,10,15,17,20-22,25-26,28,41-42H,1,9,11-14,16,18-19,23H2,2-7H3/t25?,26?,28?,36-/m1/s1
InChIKeyUXGJMIBFVHSTHD-LJOIOFCNSA-N
XLogP9.55
TPSA83.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 25224474
butanedioic acid;4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 154731824
tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
CID 69411664
[8-(5-aminopentan-2-ylamino)-2-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-yl]methanol;4-oxopentanoic acid
CID 158138121
4-N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]hexane-1,4-diamine
CID 13268306
4-N-[6-methoxy-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827754
5-[2,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 121380099
2,6-dimethoxy-4-methyl-8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 11058632
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-[4-(trifluoromethyl)phenyl]quinolin-8-yl]pentane-1,4-diamine
CID 50992802
tert-butyl N-[4-[[6-methoxy-4-methyl-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]quinolin-8-yl]amino]pentyl]carbamate
CID 50992867
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(C)OO[C@]1(CC)CCCC(NCCCC(C)Nc2cc(OC)c(Oc3cccc(C(F)(F)F)c3)c3c(C)cc(OC)nc23)C1.
What is the InChIKey of 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?
The InChIKey is UXGJMIBFVHSTHD-LJOIOFCNSA-N. The full InChI is InChI=1S/C37H50F3N3O5/c1-8-13-26(5)47-48-36(9-2)18-11-16-28(23-36)41-19-12-14-25(4)42-30-22-31(44-6)35(33-24(3)20-32(45-7)43-34(30)33)46-29-17-10-15-27(21-29)37(38,39)40/h8,10,15,17,20-22,25-26,28,41-42H,1,9,11-14,16,18-19,23H2,2-7H3/t25?,26?,28?,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 673.82 g/mol, XLogP of 9.55, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155178527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).