N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide

C117H135F10N23O16S3 — CID 161239314

IUPACN'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide
SMILESC/C(N)=N\CCCCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCCCN=C(N)N)cc4)cc3)cc2)cc1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(Oc3cc(NCCN)cc(C(F)(F)F)c3)cc2)c1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(NCCN)cc(C(F)(F)F)c4)cc3)cc2)c1.NC(N)=NCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCN=C(N)N)cc2)cc1
InChIInChI=1S/C37H43N7O6S.C31H31F5N4O4S.C25H27F5N4O2.C24H34N8O4S/c1-26(38)41-24-4-2-6-35(45)43-27-8-12-29(13-9-27)49-31-16-20-33(21-17-31)51(47,48)34-22-18-32(19-23-34)50-30-14-10-28(11-15-30)44-36(46)7-3-5-25-42-37(39)40;1-30(32,33)20-14-22(39-12-10-37)18-26(16-20)43-24-2-6-28(7-3-24)45(41,42)29-8-4-25(5-9-29)44-27-17-21(31(34,35)36)15-23(19-27)40-13-11-38;1-24(26,27)16-10-18(33-8-6-31)14-22(12-16)35-20-2-4-21(5-3-20)36-23-13-17(25(28,29)30)11-19(15-23)34-9-7-32;25-23(26)29-15-3-1-5-21(33)31-17-7-11-19(12-8-17)37(35,36)20-13-9-18(10-14-20)32-22(34)6-2-4-16-30-24(27)28/h8-23H,2-7,24-25H2,1H3,(H2,38,41)(H,43,45)(H,44,46)(H4,39,40,42);2-9,14-19,39-40H,10-13,37-38H2,1H3;2-5,10-15,33-34H,6-9,31-32H2,1H3;7-14H,1-6,15-16H2,(H,31,33)(H,32,34)(H4,25,26,29)(H4,27,28,30)
InChIKeyUZUDJTPZXPXHKM-UHFFFAOYSA-N
MW2405.69 g/mol
LogP20.37
Rot. Bonds56

About N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide

N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide (PubChem CID 161239314) has the molecular formula C117H135F10N23O16S3 and a molecular weight of 2405.69 g/mol. Its IUPAC name is N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide.

Molecular Properties

Compound NameN'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide
PubChem CID161239314
Molecular FormulaC117H135F10N23O16S3
Molecular Weight2405.69 g/mol
Exact Mass2403.95
IUPAC NameN'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide
SMILESC/C(N)=N\CCCCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCCCN=C(N)N)cc4)cc3)cc2)cc1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(Oc3cc(NCCN)cc(C(F)(F)F)c3)cc2)c1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(NCCN)cc(C(F)(F)F)c4)cc3)cc2)c1.NC(N)=NCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCN=C(N)N)cc2)cc1
InChIInChI=1S/C37H43N7O6S.C31H31F5N4O4S.C25H27F5N4O2.C24H34N8O4S/c1-26(38)41-24-4-2-6-35(45)43-27-8-12-29(13-9-27)49-31-16-20-33(21-17-31)51(47,48)34-22-18-32(19-23-34)50-30-14-10-28(11-15-30)44-36(46)7-3-5-25-42-37(39)40;1-30(32,33)20-14-22(39-12-10-37)18-26(16-20)43-24-2-6-28(7-3-24)45(41,42)29-8-4-25(5-9-29)44-27-17-21(31(34,35)36)15-23(19-27)40-13-11-38;1-24(26,27)16-10-18(33-8-6-31)14-22(12-16)35-20-2-4-21(5-3-20)36-23-13-17(25(28,29)30)11-19(15-23)34-9-7-32;25-23(26)29-15-3-1-5-21(33)31-17-7-11-19(12-8-17)37(35,36)20-13-9-18(10-14-20)32-22(34)6-2-4-16-30-24(27)28/h8-23H,2-7,24-25H2,1H3,(H2,38,41)(H,43,45)(H,44,46)(H4,39,40,42);2-9,14-19,39-40H,10-13,37-38H2,1H3;2-5,10-15,33-34H,6-9,31-32H2,1H3;7-14H,1-6,15-16H2,(H,31,33)(H,32,34)(H4,25,26,29)(H4,27,28,30)
InChIKeyUZUDJTPZXPXHKM-UHFFFAOYSA-N
XLogP20.37
TPSA657.98 Ų
H-Bond Donors19
H-Bond Acceptors28
Rotatable Bonds56
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002405.69
LogP ≤ 520.37
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide?
The IUPAC name of N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide (CID 161239314) is N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide.
What is the SMILES notation for N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide?
The canonical SMILES for N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide is C/C(N)=N\CCCCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(NC(=O)CCCCN=C(N)N)cc4)cc3)cc2)cc1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(Oc3cc(NCCN)cc(C(F)(F)F)c3)cc2)c1.CC(F)(F)c1cc(NCCN)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(NCCN)cc(C(F)(F)F)c4)cc3)cc2)c1.NC(N)=NCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCN=C(N)N)cc2)cc1.
What is the InChIKey of N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide?
The InChIKey is UZUDJTPZXPXHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O6S.C31H31F5N4O4S.C25H27F5N4O2.C24H34N8O4S/c1-26(38)41-24-4-2-6-35(45)43-27-8-12-29(13-9-27)49-31-16-20-33(21-17-31)51(47,48)34-22-18-32(19-23-34)50-30-14-10-28(11-15-30)44-36(46)7-3-5-25-42-37(39)40;1-30(32,33)20-14-22(39-12-10-37)18-26(16-20)43-24-2-6-28(7-3-24)45(41,42)29-8-4-25(5-9-29)44-27-17-21(31(34,35)36)15-23(19-27)40-13-11-38;1-24(26,27)16-10-18(33-8-6-31)14-22(12-16)35-20-2-4-21(5-3-20)36-23-13-17(25(28,29)30)11-19(15-23)34-9-7-32;25-23(26)29-15-3-1-5-21(33)31-17-7-11-19(12-8-17)37(35,36)20-13-9-18(10-14-20)32-22(34)6-2-4-16-30-24(27)28/h8-23H,2-7,24-25H2,1H3,(H2,38,41)(H,43,45)(H,44,46)(H4,39,40,42);2-9,14-19,39-40H,10-13,37-38H2,1H3;2-5,10-15,33-34H,6-9,31-32H2,1H3;7-14H,1-6,15-16H2,(H,31,33)(H,32,34)(H4,25,26,29)(H4,27,28,30).
What are the key properties of N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide?
N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide has a molecular weight of 2405.69 g/mol, XLogP of 20.37, 56 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;N'-[3-[4-[4-[3-(2-aminoethylamino)-5-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-5-(1,1-difluoroethyl)phenyl]ethane-1,2-diamine;5-(1-aminoethylideneamino)-N-[4-[4-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenoxy]phenyl]sulfonylphenoxy]phenyl]pentanamide;5-(diaminomethylideneamino)-N-[4-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]sulfonylphenyl]pentanamide is sourced from PubChem (CID 161239314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).