3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

C32H28F6N4O2 — CID 127046500

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]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)c1ccnc2ccccc12
InChIInChI=1S/C32H28F6N4O2/c1-2-18-16-42-10-8-19(18)13-25(42)26(23-7-9-39-24-6-4-3-5-22(23)24)41-28-27(29(43)30(28)44)40-15-17-11-20(31(33,34)35)14-21(12-17)32(36,37)38/h2-7,9,11-12,14,18-19,25-26,40-41H,1,8,10,13,15-16H2/t18?,19?,25?,26-/m1/s1
InChIKeyYURQYVLOLVWXOA-KJQSFYPXSA-N
MW614.59 g/mol
LogP6.53
Rot. Bonds8

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 127046500) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID127046500
Molecular FormulaC32H28F6N4O2
Molecular Weight614.59 g/mol
Exact Mass614.21
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]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)c1ccnc2ccccc12
InChIInChI=1S/C32H28F6N4O2/c1-2-18-16-42-10-8-19(18)13-25(42)26(23-7-9-39-24-6-4-3-5-22(23)24)41-28-27(29(43)30(28)44)40-15-17-11-20(31(33,34)35)14-21(12-17)32(36,37)38/h2-7,9,11-12,14,18-19,25-26,40-41H,1,8,10,13,15-16H2/t18?,19?,25?,26-/m1/s1
InChIKeyYURQYVLOLVWXOA-KJQSFYPXSA-N
XLogP6.53
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]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-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione (CID 127046500) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]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)c1ccnc2ccccc12.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is YURQYVLOLVWXOA-KJQSFYPXSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c1-2-18-16-42-10-8-19(18)13-25(42)26(23-7-9-39-24-6-4-3-5-22(23)24)41-28-27(29(43)30(28)44)40-15-17-11-20(31(33,34)35)14-21(12-17)32(36,37)38/h2-7,9,11-12,14,18-19,25-26,40-41H,1,8,10,13,15-16H2/t18?,19?,25?,26-/m1/s1.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 614.59 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 127046500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).