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

C28H26F6N4O — CID 135084826

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C28H26F6N4O/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/m0/s1
InChIKeyVNRLCKBQNVNWFW-ZWNNSKJJSA-N
MW548.53 g/mol
LogP7.03
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea (PubChem CID 135084826) has the molecular formula C28H26F6N4O and a molecular weight of 548.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea
PubChem CID135084826
Molecular FormulaC28H26F6N4O
Molecular Weight548.53 g/mol
Exact Mass548.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea
SMILESC=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C28H26F6N4O/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/m0/s1
InChIKeyVNRLCKBQNVNWFW-ZWNNSKJJSA-N
XLogP7.03
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-quinolin-4-ylmethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea (CID 135084826) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]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)-quinolin-4-ylmethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea is C=CC1CN2CCC1CC2[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea?
The InChIKey is VNRLCKBQNVNWFW-ZWNNSKJJSA-N. The full InChI is InChI=1S/C28H26F6N4O/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/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)-quinolin-4-ylmethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]urea has a molecular weight of 548.53 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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)-quinolin-4-ylmethyl]urea is sourced from PubChem (CID 135084826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).