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

IUPACacetylene;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
SMILESC#C.CC(C)(OC(=O)N1CCNCC1)C(F)(F)F.C[C@H](C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C
InChIInChI=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
InChIKeyGOCGIWHPYTUMPD-FFXKMJQXSA-N
MW602.10 g/mol
LogP6.34
Rot. Bonds3

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 Nameacetylene;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 CID142278195
Molecular FormulaC31H35ClF3N5O2
Molecular Weight602.10 g/mol
Exact Mass601.24
IUPAC Nameacetylene;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
SMILESC#C.CC(C)(OC(=O)N1CCNCC1)C(F)(F)F.C[C@H](C1=Cc2cccnc2Cc2ccc(Cl)cc21)c1cncn1C
InChIInChI=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
InChIKeyGOCGIWHPYTUMPD-FFXKMJQXSA-N
XLogP6.34
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).