Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate

C₃₁H₃₅ClF₃N₅O₂ — CID 142278195

About Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate

Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate (PubChem CID 142278195) has the molecular formula C₃₁H₃₅ClF₃N₅O₂ and a molecular weight of 602.10 g/mol. Its IUPAC name is acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
• PubChem CID: 142278195
• Molecular Formula: C₃₁H₃₅ClF₃N₅O₂
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.24
• IUPAC Name: acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
• SMILES: C#C.CC(C)(OC(=O)N1CCNCC1)C(F)(F)F.C[C@H](C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C20H18ClN3.C9H15F3N2O2.C2H2/c1-13(20-11-22-12-24(20)2)17-8-15-4-3-7-23-19(15)9-14-5-6-16(21)10-18(14)17;1-8(2,9(10,11)12)16-7(15)14-5-3-13-4-6-14;1-2/h3-8,10-13H,9H2,1-2H3;13H,3-6H2,1-2H3;1-2H/t13-;;/m1../s1
• InChIKey: GOCGIWHPYTUMPD-FFXKMJQXSA-N
• XLogP: 6.34
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate?

The IUPAC name of Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate (CID 142278195) is acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate.

What is the SMILES notation for Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate?

The canonical SMILES for Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate is C#C.CC(C)(OC(=O)N1CCNCC1)C(F)(F)F.C[C@H](C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate?

The InChIKey is GOCGIWHPYTUMPD-FFXKMJQXSA-N. The full InChI is InChI=1S/C20H18ClN3.C9H15F3N2O2.C2H2/c1-13(20-11-22-12-24(20)2)17-8-15-4-3-7-23-19(15)9-14-5-6-16(21)10-18(14)17;1-8(2,9(10,11)12)16-7(15)14-5-3-13-4-6-14;1-2/h3-8,10-13H,9H2,1-2H3;13H,3-6H2,1-2H3;1-2H/t13-;;/m1../s1.

What are the key properties of Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate?

Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate has a molecular weight of 602.10 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate is sourced from PubChem (CID 142278195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142278195 — identifiers, structure, computed properties (public domain)

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