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

C29H28F6N4O2 — CID 134960870

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H28F6N4O2/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(41-2)14-23(22)24)38-27(40)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,40)/t16?,17?,25?,26-/m0/s1
InChIKeyQGLQHRHYJCQTQI-STGLZICKSA-N
MW578.56 g/mol
LogP7.04
Rot. Bonds6

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea (PubChem CID 134960870) has the molecular formula C29H28F6N4O2 and a molecular weight of 578.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea
PubChem CID134960870
Molecular FormulaC29H28F6N4O2
Molecular Weight578.56 g/mol
Exact Mass578.21
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H28F6N4O2/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(41-2)14-23(22)24)38-27(40)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,40)/t16?,17?,25?,26-/m0/s1
InChIKeyQGLQHRHYJCQTQI-STGLZICKSA-N
XLogP7.04
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.56
LogP ≤ 57.04
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-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea (CID 134960870) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea is C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea?
The InChIKey is QGLQHRHYJCQTQI-STGLZICKSA-N. The full InChI is InChI=1S/C29H28F6N4O2/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(41-2)14-23(22)24)38-27(40)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h3-6,8,11-14,16-17,25-26H,1,7,9-10,15H2,2H3,(H2,37,38,40)/t16?,17?,25?,26-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea has a molecular weight of 578.56 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]urea is sourced from PubChem (CID 134960870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).