1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea

C35H32F6N4OS — CID 132600850

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea (PubChem CID 132600850) has the molecular formula C35H32F6N4OS and a molecular weight of 670.72 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea
• PubChem CID: 132600850
• Molecular Formula: C35H32F6N4OS
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.22
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
• InChI: InChI=1S/C35H32F6N4OS/c1-2-22-19-45-13-11-23(22)14-31(45)32(46-20-21-6-4-3-5-7-21)28-10-12-42-30-9-8-26(18-29(28)30)43-33(47)44-27-16-24(34(36,37)38)15-25(17-27)35(39,40)41/h2-10,12,15-18,22-23,31-32H,1,11,13-14,19-20H2,(H2,43,44,47)/t22-,23-,31-,32-/m0/s1
• InChIKey: VTFCTIIECOTHPV-IECLFQADSA-N
• XLogP: 9.24
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea (CID 132600850) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(NC(=S)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)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea?

The InChIKey is VTFCTIIECOTHPV-IECLFQADSA-N. The full InChI is InChI=1S/C35H32F6N4OS/c1-2-22-19-45-13-11-23(22)14-31(45)32(46-20-21-6-4-3-5-7-21)28-10-12-42-30-9-8-26(18-29(28)30)43-33(47)44-27-16-24(34(36,37)38)15-25(17-27)35(39,40)41/h2-10,12,15-18,22-23,31-32H,1,11,13-14,19-20H2,(H2,43,44,47)/t22-,23-,31-,32-/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea has a molecular weight of 670.72 g/mol, XLogP of 9.24, 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)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea is sourced from PubChem (CID 132600850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).