acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane

C23H27F3N6O — CID 166476369

IUPACacetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane
SMILESC#C.C=CC(=O)N1Cc2c(n3c(n/c2=N\Cc2cc(N)cc(C(F)(F)F)c2)NCC3)C1.CC
InChIInChI=1S/C19H19F3N6O.C2H6.C2H2/c1-2-16(29)27-9-14-15(10-27)28-4-3-24-18(28)26-17(14)25-8-11-5-12(19(20,21)22)7-13(23)6-11;2*1-2/h2,5-7H,1,3-4,8-10,23H2,(H,24,25,26);1-2H3;1-2H
InChIKeyQKOMCZNDHZPPBU-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.31
Rot. Bonds3

About acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane

acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane (PubChem CID 166476369) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Nameacetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane
PubChem CID166476369
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Nameacetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane
SMILESC#C.C=CC(=O)N1Cc2c(n3c(n/c2=N\Cc2cc(N)cc(C(F)(F)F)c2)NCC3)C1.CC
InChIInChI=1S/C19H19F3N6O.C2H6.C2H2/c1-2-16(29)27-9-14-15(10-27)28-4-3-24-18(28)26-17(14)25-8-11-5-12(19(20,21)22)7-13(23)6-11;2*1-2/h2,5-7H,1,3-4,8-10,23H2,(H,24,25,26);1-2H3;1-2H
InChIKeyQKOMCZNDHZPPBU-UHFFFAOYSA-N
XLogP3.31
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane?
The IUPAC name of acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane (CID 166476369) is acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane?
The canonical SMILES for acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane is C#C.C=CC(=O)N1Cc2c(n3c(n/c2=N\Cc2cc(N)cc(C(F)(F)F)c2)NCC3)C1.CC.
What is the InChIKey of acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane?
The InChIKey is QKOMCZNDHZPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O.C2H6.C2H2/c1-2-16(29)27-9-14-15(10-27)28-4-3-24-18(28)26-17(14)25-8-11-5-12(19(20,21)22)7-13(23)6-11;2*1-2/h2,5-7H,1,3-4,8-10,23H2,(H,24,25,26);1-2H3;1-2H.
What are the key properties of acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane?
acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane has a molecular weight of 460.50 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[7-[[3-amino-5-(trifluoromethyl)phenyl]methylimino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 166476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).