N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C35H35F3N4O2 — CID 163297455

IUPACN-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccc(C(F)(F)F)cn1)c1cc(-c2cc(C)cc(C)c2)nc2ccc(OC)cc12
InChIInChI=1S/C35H35F3N4O2/c1-5-22-19-42-11-10-23(22)15-32(42)33(41-34(43)30-8-6-25(18-39-30)35(36,37)38)28-17-31(24-13-20(2)12-21(3)14-24)40-29-9-7-26(44-4)16-27(28)29/h5-9,12-14,16-18,22-23,32-33H,1,10-11,15,19H2,2-4H3,(H,41,43)/t22?,23?,32?,33-/m0/s1
InChIKeyIVCJIKSMJNERNL-SIYOUPGCSA-N
MW600.69 g/mol
LogP7.31
Rot. Bonds7

About N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163297455) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID163297455
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC NameN-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccc(C(F)(F)F)cn1)c1cc(-c2cc(C)cc(C)c2)nc2ccc(OC)cc12
InChIInChI=1S/C35H35F3N4O2/c1-5-22-19-42-11-10-23(22)15-32(42)33(41-34(43)30-8-6-25(18-39-30)35(36,37)38)28-17-31(24-13-20(2)12-21(3)14-24)40-29-9-7-26(44-4)16-27(28)29/h5-9,12-14,16-18,22-23,32-33H,1,10-11,15,19H2,2-4H3,(H,41,43)/t22?,23?,32?,33-/m0/s1
InChIKeyIVCJIKSMJNERNL-SIYOUPGCSA-N
XLogP7.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

Biarylether amide quinoline, 4c
CID 44472993
2-(3-methoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 1012146
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-benzhydrylpiperazine-1-carboxylate
CID 10580160
[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 10793176
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-[(S)-(4-methoxyphenyl)-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-7-carboxamide
CID 71144099
N-[2-[[(2S)-4,4-Difluoro-2alpha-cyanopyrrolidine]-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
CID 89705275
N-(3-hydroxycyclobutyl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273309
Piperazin-1-yl-[6-[5-(trifluoromethoxy)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273541
Piperazin-1-yl(6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273680
N-(oxolan-3-yl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273823
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-6-[(4-pyridin-2-ylpiperidin-1-yl)methyl]piperazin-2-one
CID 122600659

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 163297455) is N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccc(C(F)(F)F)cn1)c1cc(-c2cc(C)cc(C)c2)nc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is IVCJIKSMJNERNL-SIYOUPGCSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-5-22-19-42-11-10-23(22)15-32(42)33(41-34(43)30-8-6-25(18-39-30)35(36,37)38)28-17-31(24-13-20(2)12-21(3)14-24)40-29-9-7-26(44-4)16-27(28)29/h5-9,12-14,16-18,22-23,32-33H,1,10-11,15,19H2,2-4H3,(H,41,43)/t22?,23?,32?,33-/m0/s1.
What are the key properties of N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 600.69 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[2-(3,5-dimethylphenyl)-6-methoxyquinolin-4-yl]-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163297455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).