(4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene

C22H19F5N2 — CID 166473299

About (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene

(4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene (PubChem CID 166473299) has the molecular formula C22H19F5N2 and a molecular weight of 406.40 g/mol. Its IUPAC name is (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene.

Molecular Properties

• Compound Name: (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene
• PubChem CID: 166473299
• Molecular Formula: C22H19F5N2
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.15
• IUPAC Name: (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene
• SMILES: C[C@H]1Cc2c([nH]c3cc4c(cc23)CC4)[C@H](c2c(F)cccc2F)N1CC(F)(F)F
• InChI: InChI=1S/C22H19F5N2/c1-11-7-15-14-8-12-5-6-13(12)9-18(14)28-20(15)21(29(11)10-22(25,26)27)19-16(23)3-2-4-17(19)24/h2-4,8-9,11,21,28H,5-7,10H2,1H3/t11-,21-/m0/s1
• InChIKey: IAATWPAKPXCOTR-MQJDWESPSA-N
• XLogP: 5.44
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene?

The IUPAC name of (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene (CID 166473299) is (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene.

What is the SMILES notation for (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene?

The canonical SMILES for (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene is C[C@H]1Cc2c([nH]c3cc4c(cc23)CC4)[C@H](c2c(F)cccc2F)N1CC(F)(F)F.

What is the InChIKey of (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene?

The InChIKey is IAATWPAKPXCOTR-MQJDWESPSA-N. The full InChI is InChI=1S/C22H19F5N2/c1-11-7-15-14-8-12-5-6-13(12)9-18(14)28-20(15)21(29(11)10-22(25,26)27)19-16(23)3-2-4-17(19)24/h2-4,8-9,11,21,28H,5-7,10H2,1H3/t11-,21-/m0/s1.

What are the key properties of (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene?

(4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene has a molecular weight of 406.40 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-(2,6-difluorophenyl)-4-methyl-5-(2,2,2-trifluoroethyl)-5,8-diazatetracyclo[7.6.0.02,7.011,14]pentadeca-1(9),2(7),10,14-tetraene is sourced from PubChem (CID 166473299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).