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

C38H32F6N4O3 — CID 102487452

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C[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)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C38H32F6N4O3/c1-3-20-19-48-12-11-22(20)13-31(48)32(28-18-30(21-7-5-4-6-8-21)46-29-10-9-26(51-2)17-27(28)29)47-34-33(35(49)36(34)50)45-25-15-23(37(39,40)41)14-24(16-25)38(42,43)44/h3-10,14-18,20,22,31-32,45,47H,1,11-13,19H2,2H3/t20-,22-,31+,32-/m0/s1
InChIKeySWWFUAGRFIYYQI-NWQODOBLSA-N
MW706.69 g/mol
LogP8.34
Rot. Bonds9

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

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 102487452) has the molecular formula C38H32F6N4O3 and a molecular weight of 706.69 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID102487452
Molecular FormulaC38H32F6N4O3
Molecular Weight706.69 g/mol
Exact Mass706.24
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
SMILESC=C[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)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C38H32F6N4O3/c1-3-20-19-48-12-11-22(20)13-31(48)32(28-18-30(21-7-5-4-6-8-21)46-29-10-9-26(51-2)17-27(28)29)47-34-33(35(49)36(34)50)45-25-15-23(37(39,40)41)14-24(16-25)38(42,43)44/h3-10,14-18,20,22,31-32,45,47H,1,11-13,19H2,2H3/t20-,22-,31+,32-/m0/s1
InChIKeySWWFUAGRFIYYQI-NWQODOBLSA-N
XLogP8.34
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 58.34
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)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
CID 86695994
3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
CID 102050376
3-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 162678740
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2S,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]amino]cyclobut-3-ene-1,2-dione
CID 102436489
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
3-[[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 132528426
3-[[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]-4-(4-fluoroanilino)cyclobut-3-ene-1,2-dione
CID 139255981
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 99722408
N-[[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 172884930
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 71577202
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,3-dimethylbutanamide
CID 102292366
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione (CID 102487452) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is C=C[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)c1cc(-c2ccccc2)nc2ccc(OC)cc12.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is SWWFUAGRFIYYQI-NWQODOBLSA-N. The full InChI is InChI=1S/C38H32F6N4O3/c1-3-20-19-48-12-11-22(20)13-31(48)32(28-18-30(21-7-5-4-6-8-21)46-29-10-9-26(51-2)17-27(28)29)47-34-33(35(49)36(34)50)45-25-15-23(37(39,40)41)14-24(16-25)38(42,43)44/h3-10,14-18,20,22,31-32,45,47H,1,11-13,19H2,2H3/t20-,22-,31+,32-/m0/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione?
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 706.69 g/mol, XLogP of 8.34, 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)anilino]-4-[[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102487452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).