1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H29F3N4O2 — CID 166630079

IUPAC1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H29F3N4O2/c1-3-17-16-35-12-10-18(17)13-25(35)26(22-9-11-32-24-8-7-21(37-2)15-23(22)24)34-27(36)33-20-6-4-5-19(14-20)28(29,30)31/h3-9,11,14-15,17-18,25-26H,1,10,12-13,16H2,2H3,(H2,33,34,36)/t17?,18?,25-,26-/m0/s1
InChIKeyGEJFTXPIKBYXCY-NLRAZLJFSA-N
MW510.56 g/mol
LogP6.02
Rot. Bonds6

About 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 166630079) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID166630079
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C28H29F3N4O2/c1-3-17-16-35-12-10-18(17)13-25(35)26(22-9-11-32-24-8-7-21(37-2)15-23(22)24)34-27(36)33-20-6-4-5-19(14-20)28(29,30)31/h3-9,11,14-15,17-18,25-26H,1,10,12-13,16H2,2H3,(H2,33,34,36)/t17?,18?,25-,26-/m0/s1
InChIKeyGEJFTXPIKBYXCY-NLRAZLJFSA-N
XLogP6.02
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 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) is 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GEJFTXPIKBYXCY-NLRAZLJFSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-3-17-16-35-12-10-18(17)13-25(35)26(22-9-11-32-24-8-7-21(37-2)15-23(22)24)34-27(36)33-20-6-4-5-19(14-20)28(29,30)31/h3-9,11,14-15,17-18,25-26H,1,10,12-13,16H2,2H3,(H2,33,34,36)/t17?,18?,25-,26-/m0/s1.
What are the key properties of 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166630079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).