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

C39H34F6N4O2 — CID 135085242

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C39H34F6N4O2/c1-2-23-21-49-15-13-25(23)16-35(49)36(51-22-26-8-5-7-24-6-3-4-9-31(24)26)32-12-14-46-34-11-10-29(20-33(32)34)47-37(50)48-30-18-27(38(40,41)42)17-28(19-30)39(43,44)45/h2-12,14,17-20,23,25,35-36H,1,13,15-16,21-22H2,(H2,47,48,50)/t23-,25-,35+,36-/m0/s1
InChIKeyNZYAJPGAISUSCO-RBBQFDSASA-N
MW704.72 g/mol
LogP10.22
Rot. Bonds8

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea (PubChem CID 135085242) has the molecular formula C39H34F6N4O2 and a molecular weight of 704.72 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea
PubChem CID135085242
Molecular FormulaC39H34F6N4O2
Molecular Weight704.72 g/mol
Exact Mass704.26
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C39H34F6N4O2/c1-2-23-21-49-15-13-25(23)16-35(49)36(51-22-26-8-5-7-24-6-3-4-9-31(24)26)32-12-14-46-34-11-10-29(20-33(32)34)47-37(50)48-30-18-27(38(40,41)42)17-28(19-30)39(43,44)45/h2-12,14,17-20,23,25,35-36H,1,13,15-16,21-22H2,(H2,47,48,50)/t23-,25-,35+,36-/m0/s1
InChIKeyNZYAJPGAISUSCO-RBBQFDSASA-N
XLogP10.22
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 510.22
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-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea (CID 135085242) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea?
The InChIKey is NZYAJPGAISUSCO-RBBQFDSASA-N. The full InChI is InChI=1S/C39H34F6N4O2/c1-2-23-21-49-15-13-25(23)16-35(49)36(51-22-26-8-5-7-24-6-3-4-9-31(24)26)32-12-14-46-34-11-10-29(20-33(32)34)47-37(50)48-30-18-27(38(40,41)42)17-28(19-30)39(43,44)45/h2-12,14,17-20,23,25,35-36H,1,13,15-16,21-22H2,(H2,47,48,50)/t23-,25-,35+,36-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea has a molecular weight of 704.72 g/mol, XLogP of 10.22, 8 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-[4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl]urea is sourced from PubChem (CID 135085242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).