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

C29H27F6N3O2 — CID 102204147

IUPACN-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H27F6N3O2/c1-3-16-15-38-9-7-17(16)12-25(38)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)37-27(39)18-10-19(28(30,31)32)13-20(11-18)29(33,34)35/h3-6,8,10-11,13-14,16-17,25-26H,1,7,9,12,15H2,2H3,(H,37,39)/t16-,17-,25-,26-/m0/s1
InChIKeyBSAMKCJCFWKYHR-FRSFCCSCSA-N
MW563.54 g/mol
LogP6.65
Rot. Bonds6

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

N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 102204147) has the molecular formula C29H27F6N3O2 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID102204147
Molecular FormulaC29H27F6N3O2
Molecular Weight563.54 g/mol
Exact Mass563.20
IUPAC NameN-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H27F6N3O2/c1-3-16-15-38-9-7-17(16)12-25(38)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)37-27(39)18-10-19(28(30,31)32)13-20(11-18)29(33,34)35/h3-6,8,10-11,13-14,16-17,25-26H,1,7,9,12,15H2,2H3,(H,37,39)/t16-,17-,25-,26-/m0/s1
InChIKeyBSAMKCJCFWKYHR-FRSFCCSCSA-N
XLogP6.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide 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
Viquidil
CID 65753
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
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(6-methylquinoline-2-carbonyl)piperazin-2-one
CID 122600574
(6-Methoxyquinolin-4-yl)(5-vinylquinuclidin-2-yl)methanone
CID 6768
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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (CID 102204147) is N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is BSAMKCJCFWKYHR-FRSFCCSCSA-N. The full InChI is InChI=1S/C29H27F6N3O2/c1-3-16-15-38-9-7-17(16)12-25(38)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)37-27(39)18-10-19(28(30,31)32)13-20(11-18)29(33,34)35/h3-6,8,10-11,13-14,16-17,25-26H,1,7,9,12,15H2,2H3,(H,37,39)/t16-,17-,25-,26-/m0/s1.
What are the key properties of N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 102204147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).