1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea

C42H37F7N5O4+ — CID 162397250

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])c(F)c3)CC[C@H]1C[C@@H]2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C42H36F7N5O4/c1-3-25-23-54(22-24-9-12-37(53(56)57)34(43)15-24)14-13-27(25)16-38(54)39(52-40(55)50-30-18-28(41(44,45)46)17-29(19-30)42(47,48)49)33-21-36(26-7-5-4-6-8-26)51-35-11-10-31(58-2)20-32(33)35/h3-12,15,17-21,25,27,38-39H,1,13-14,16,22-23H2,2H3,(H-,50,52,55)/p+1/t25-,27-,38+,39-,54+/m0/s1
InChIKeyGNSNACSLFLPQQJ-UVHVYXQJSA-O
MW808.78 g/mol
LogP10.47
Rot. Bonds10

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea (PubChem CID 162397250) has the molecular formula C42H37F7N5O4+ and a molecular weight of 808.78 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea
PubChem CID162397250
Molecular FormulaC42H37F7N5O4+
Molecular Weight808.78 g/mol
Exact Mass808.27
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea
SMILESC=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])c(F)c3)CC[C@H]1C[C@@H]2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C42H36F7N5O4/c1-3-25-23-54(22-24-9-12-37(53(56)57)34(43)15-24)14-13-27(25)16-38(54)39(52-40(55)50-30-18-28(41(44,45)46)17-29(19-30)42(47,48)49)33-21-36(26-7-5-4-6-8-26)51-35-11-10-31(58-2)20-32(33)35/h3-12,15,17-21,25,27,38-39H,1,13-14,16,22-23H2,2H3,(H-,50,52,55)/p+1/t25-,27-,38+,39-,54+/m0/s1
InChIKeyGNSNACSLFLPQQJ-UVHVYXQJSA-O
XLogP10.47
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.78
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea with MolForge

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Related Compounds

1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
CID 11169326
1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 59806289
1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
CID 11635694
1-[(R)-(6-Methoxy-4-quinolinyl)(5-vinylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 102045424
Autophagy-IN-C1
CID 134960870
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166630701
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 164670364
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 166627566
1-(3,5-dimethylphenyl)-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]urea
CID 166628510
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166630079
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-(4-methoxyphenyl)urea
CID 166633731
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-phenylurea
CID 166634780

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea (CID 162397250) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea is C=C[C@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])c(F)c3)CC[C@H]1C[C@@H]2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2)nc2ccc(OC)cc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea?
The InChIKey is GNSNACSLFLPQQJ-UVHVYXQJSA-O. The full InChI is InChI=1S/C42H36F7N5O4/c1-3-25-23-54(22-24-9-12-37(53(56)57)34(43)15-24)14-13-27(25)16-38(54)39(52-40(55)50-30-18-28(41(44,45)46)17-29(19-30)42(47,48)49)33-21-36(26-7-5-4-6-8-26)51-35-11-10-31(58-2)20-32(33)35/h3-12,15,17-21,25,27,38-39H,1,13-14,16,22-23H2,2H3,(H-,50,52,55)/p+1/t25-,27-,38+,39-,54+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea has a molecular weight of 808.78 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3-fluoro-4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methyl]urea is sourced from PubChem (CID 162397250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).