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

C29H28F6N4O — CID 134954021

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea
SMILESC=CC1CN2CCC1CC2C[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C29H28F6N4O/c1-2-17-16-39-10-8-18(17)11-22(39)15-26(24-7-9-36-25-6-4-3-5-23(24)25)38-27(40)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h2-7,9,12-14,17-18,22,26H,1,8,10-11,15-16H2,(H2,37,38,40)/t17?,18?,22?,26-/m1/s1
InChIKeyMFNUWNIBWYFZSO-FQPGAFQESA-N
MW562.56 g/mol
LogP7.42
Rot. Bonds6

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea (PubChem CID 134954021) has the molecular formula C29H28F6N4O and a molecular weight of 562.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea
PubChem CID134954021
Molecular FormulaC29H28F6N4O
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea
SMILESC=CC1CN2CCC1CC2C[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
InChIInChI=1S/C29H28F6N4O/c1-2-17-16-39-10-8-18(17)11-22(39)15-26(24-7-9-36-25-6-4-3-5-23(24)25)38-27(40)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h2-7,9,12-14,17-18,22,26H,1,8,10-11,15-16H2,(H2,37,38,40)/t17?,18?,22?,26-/m1/s1
InChIKeyMFNUWNIBWYFZSO-FQPGAFQESA-N
XLogP7.42
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 57.42
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-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea (CID 134954021) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea is C=CC1CN2CCC1CC2C[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-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea?
The InChIKey is MFNUWNIBWYFZSO-FQPGAFQESA-N. The full InChI is InChI=1S/C29H28F6N4O/c1-2-17-16-39-10-8-18(17)11-22(39)15-26(24-7-9-36-25-6-4-3-5-23(24)25)38-27(40)37-21-13-19(28(30,31)32)12-20(14-21)29(33,34)35/h2-7,9,12-14,17-18,22,26H,1,8,10-11,15-16H2,(H2,37,38,40)/t17?,18?,22?,26-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea has a molecular weight of 562.56 g/mol, XLogP of 7.42, 6 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-[(1R)-2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethyl]urea is sourced from PubChem (CID 134954021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).