N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine

C22H22F3N5 — CID 21431422

IUPACN-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine
SMILESCCN(C)CC1=NN=C2CN=C(c3ccccc3)c3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C22H22F3N5/c1-3-29(2)13-17-14-30-19-10-9-16(22(23,24)25)11-18(19)21(15-7-5-4-6-8-15)26-12-20(30)28-27-17/h4-11H,3,12-14H2,1-2H3
InChIKeyAJKAEXPKPQCTNY-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.08
Rot. Bonds4

About N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine

N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine (PubChem CID 21431422) has the molecular formula C22H22F3N5 and a molecular weight of 413.45 g/mol. Its IUPAC name is N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine
PubChem CID21431422
Molecular FormulaC22H22F3N5
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine
SMILESCCN(C)CC1=NN=C2CN=C(c3ccccc3)c3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C22H22F3N5/c1-3-29(2)13-17-14-30-19-10-9-16(22(23,24)25)11-18(19)21(15-7-5-4-6-8-15)26-12-20(30)28-27-17/h4-11H,3,12-14H2,1-2H3
InChIKeyAJKAEXPKPQCTNY-UHFFFAOYSA-N
XLogP4.08
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine?
The IUPAC name of N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine (CID 21431422) is N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine.
What is the SMILES notation for N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine?
The canonical SMILES for N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine is CCN(C)CC1=NN=C2CN=C(c3ccccc3)c3cc(C(F)(F)F)ccc3N2C1.
What is the InChIKey of N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine?
The InChIKey is AJKAEXPKPQCTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5/c1-3-29(2)13-17-14-30-19-10-9-16(22(23,24)25)11-18(19)21(15-7-5-4-6-8-15)26-12-20(30)28-27-17/h4-11H,3,12-14H2,1-2H3.
What are the key properties of N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine?
N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine has a molecular weight of 413.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[7-phenyl-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]ethanamine is sourced from PubChem (CID 21431422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).