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

C32H30F6N4O3 — CID 57327662

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C32H30F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h4-6,8,11-14,16-17,25-26,40-41H,3,7,9-10,15H2,1-2H3/t16-,17-,25-,26-/m0/s1
InChIKeyOFXKFCTYZMFMJB-FRSFCCSCSA-N
MW632.61 g/mol
LogP6.89
Rot. Bonds8

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 57327662) has the molecular formula C32H30F6N4O3 and a molecular weight of 632.61 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID57327662
Molecular FormulaC32H30F6N4O3
Molecular Weight632.61 g/mol
Exact Mass632.22
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C32H30F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h4-6,8,11-14,16-17,25-26,40-41H,3,7,9-10,15H2,1-2H3/t16-,17-,25-,26-/m0/s1
InChIKeyOFXKFCTYZMFMJB-FRSFCCSCSA-N
XLogP6.89
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 57327662) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Nc1c(Nc2cc(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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is OFXKFCTYZMFMJB-FRSFCCSCSA-N. The full InChI is InChI=1S/C32H30F6N4O3/c1-3-16-15-42-9-7-17(16)10-25(42)26(22-6-8-39-24-5-4-21(45-2)14-23(22)24)41-28-27(29(43)30(28)44)40-20-12-18(31(33,34)35)11-19(13-20)32(36,37)38/h4-6,8,11-14,16-17,25-26,40-41H,3,7,9-10,15H2,1-2H3/t16-,17-,25-,26-/m0/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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 632.61 g/mol, XLogP of 6.89, 8 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)anilino]-4-[[(S)-[(2S,4S,5R)-5-ethyl-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 57327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).