2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide

C43H34F12N3O2P — CID 138911248

IUPAC2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccccc1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C43H34F12N3O2P/c1-3-23-22-58-13-11-24(23)14-36(58)38(32-10-12-56-35-9-8-29(60-2)21-34(32)35)57-39(59)33-6-4-5-7-37(33)61(30-17-25(40(44,45)46)15-26(18-30)41(47,48)49)31-19-27(42(50,51)52)16-28(20-31)43(53,54)55/h3-10,12,15-21,23-24,36,38H,1,11,13-14,22H2,2H3,(H,57,59)/t23?,24?,36?,38-/m0/s1
InChIKeyJAJIQBCLVBTWPA-FUNSTBRTSA-N
MW883.71 g/mol
LogP10.44
Rot. Bonds9

About 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide

2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide (PubChem CID 138911248) has the molecular formula C43H34F12N3O2P and a molecular weight of 883.71 g/mol. Its IUPAC name is 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
PubChem CID138911248
Molecular FormulaC43H34F12N3O2P
Molecular Weight883.71 g/mol
Exact Mass883.22
IUPAC Name2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccccc1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C43H34F12N3O2P/c1-3-23-22-58-13-11-24(23)14-36(58)38(32-10-12-56-35-9-8-29(60-2)21-34(32)35)57-39(59)33-6-4-5-7-37(33)61(30-17-25(40(44,45)46)15-26(18-30)41(47,48)49)31-19-27(42(50,51)52)16-28(20-31)43(53,54)55/h3-10,12,15-21,23-24,36,38H,1,11,13-14,22H2,2H3,(H,57,59)/t23?,24?,36?,38-/m0/s1
InChIKeyJAJIQBCLVBTWPA-FUNSTBRTSA-N
XLogP10.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.71
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide with MolForge

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Related Compounds

Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
Biarylether amide quinoline, 4f
CID 44472996
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24849200
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 44568608
N-[(4-fluorophenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-diphenylacetamide
CID 45488947
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
2-((6,7-dimethoxyquinolin-4-yl)methyl)-1-oxo-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960309
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24960672
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
Piperazin-1-yl(6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273680

Frequently Asked Questions

What is the IUPAC name of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?
The IUPAC name of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide (CID 138911248) is 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?
The canonical SMILES for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccccc1P(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?
The InChIKey is JAJIQBCLVBTWPA-FUNSTBRTSA-N. The full InChI is InChI=1S/C43H34F12N3O2P/c1-3-23-22-58-13-11-24(23)14-36(58)38(32-10-12-56-35-9-8-29(60-2)21-34(32)35)57-39(59)33-6-4-5-7-37(33)61(30-17-25(40(44,45)46)15-26(18-30)41(47,48)49)31-19-27(42(50,51)52)16-28(20-31)43(53,54)55/h3-10,12,15-21,23-24,36,38H,1,11,13-14,22H2,2H3,(H,57,59)/t23?,24?,36?,38-/m0/s1.
What are the key properties of 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?
2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide has a molecular weight of 883.71 g/mol, XLogP of 10.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 138911248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).