N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

C23H29F9N6O7 — CID 155847557

IUPACN,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1nnn2c1CN(Cc1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)10-11-24-14-16-17-13-22(8-3-9-23(17)20-19-16)12-15-4-6-18-7-5-15;3*3-2(4,5)1(6)7/h4-7H,3,8-14H2,1-2H3;3*(H,6,7)
InChIKeyZZOIICYIOCVZDL-UHFFFAOYSA-N
MW672.50 g/mol
LogP3.06
Rot. Bonds7

About N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155847557) has the molecular formula C23H29F9N6O7 and a molecular weight of 672.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155847557
Molecular FormulaC23H29F9N6O7
Molecular Weight672.50 g/mol
Exact Mass672.20
IUPAC NameN,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOCc1nnn2c1CN(Cc1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)10-11-24-14-16-17-13-22(8-3-9-23(17)20-19-16)12-15-4-6-18-7-5-15;3*3-2(4,5)1(6)7/h4-7H,3,8-14H2,1-2H3;3*(H,6,7)
InChIKeyZZOIICYIOCVZDL-UHFFFAOYSA-N
XLogP3.06
TPSA171.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155847557) is N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1nnn2c1CN(Cc1ccncc1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZZOIICYIOCVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.3C2HF3O2/c1-21(2)10-11-24-14-16-17-13-22(8-3-9-23(17)20-19-16)12-15-4-6-18-7-5-15;3*3-2(4,5)1(6)7/h4-7H,3,8-14H2,1-2H3;3*(H,6,7).
What are the key properties of N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).