3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione

C33H30F6N4O3 — CID 127046499

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=CC1CN2CCC1CC2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C33H30F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h3-6,8,10-11,13-14,18-19,26-27,41-42H,1,7,9,12,15-16H2,2H3/t18?,19?,26?,27-/m0/s1
InChIKeyPKQBGWDNBVWQDJ-GKRHSLLRSA-N
MW644.62 g/mol
LogP6.54
Rot. Bonds9

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 127046499) has the molecular formula C33H30F6N4O3 and a molecular weight of 644.62 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID127046499
Molecular FormulaC33H30F6N4O3
Molecular Weight644.62 g/mol
Exact Mass644.22
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=CC1CN2CCC1CC2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C33H30F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h3-6,8,10-11,13-14,18-19,26-27,41-42H,1,7,9,12,15-16H2,2H3/t18?,19?,26?,27-/m0/s1
InChIKeyPKQBGWDNBVWQDJ-GKRHSLLRSA-N
XLogP6.54
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 127046499) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is C=CC1CN2CCC1CC2[C@@H](Nc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PKQBGWDNBVWQDJ-GKRHSLLRSA-N. The full InChI is InChI=1S/C33H30F6N4O3/c1-3-18-16-43-9-7-19(18)12-26(43)27(23-6-8-40-25-5-4-22(46-2)14-24(23)25)42-29-28(30(44)31(29)45)41-15-17-10-20(32(34,35)36)13-21(11-17)33(37,38)39/h3-6,8,10-11,13-14,18-19,26-27,41-42H,1,7,9,12,15-16H2,2H3/t18?,19?,26?,27-/m0/s1.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 644.62 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 127046499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).