N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine

C26H29ClF3N5 — CID 21431479

IUPACN-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCC1=NN=C2CN=C(c3ccccc3Cl)c3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C26H29ClF3N5/c1-3-12-34(13-4-2)14-11-19-17-35-23-10-9-18(26(28,29)30)15-21(23)25(31-16-24(35)33-32-19)20-7-5-6-8-22(20)27/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyREKNUTJKUCBAMU-UHFFFAOYSA-N
MW504.00 g/mol
LogP6.30
Rot. Bonds8

About N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine

N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine (PubChem CID 21431479) has the molecular formula C26H29ClF3N5 and a molecular weight of 504.00 g/mol. Its IUPAC name is N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine
PubChem CID21431479
Molecular FormulaC26H29ClF3N5
Molecular Weight504.00 g/mol
Exact Mass503.21
IUPAC NameN-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCC1=NN=C2CN=C(c3ccccc3Cl)c3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C26H29ClF3N5/c1-3-12-34(13-4-2)14-11-19-17-35-23-10-9-18(26(28,29)30)15-21(23)25(31-16-24(35)33-32-19)20-7-5-6-8-22(20)27/h5-10,15H,3-4,11-14,16-17H2,1-2H3
InChIKeyREKNUTJKUCBAMU-UHFFFAOYSA-N
XLogP6.30
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine with MolForge

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Related Compounds

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US20240287082, Example 10
CID 168164398
7-Chloro-5-(2-chlorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzodiazepine
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8-chloro-1-ethyl-6-(2-fluorophenyl)-3a,4-dihydro-3H-imidazo[1,5-a][1,4]benzodiazepine
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7-(2-Chlorophenyl)-2-ethyl-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-ol
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8-Chloro-7-(2,6-difluorophenyl)-2-ethyl-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-ol
CID 20356947
N-[[7-(2-chlorophenyl)-10-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]methyl]-N-ethylethanamine
CID 21431363
7-(2-Chlorophenyl)-10-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
CID 21431400

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine (CID 21431479) is N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCC1=NN=C2CN=C(c3ccccc3Cl)c3cc(C(F)(F)F)ccc3N2C1.
What is the InChIKey of N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine?
The InChIKey is REKNUTJKUCBAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5/c1-3-12-34(13-4-2)14-11-19-17-35-23-10-9-18(26(28,29)30)15-21(23)25(31-16-24(35)33-32-19)20-7-5-6-8-22(20)27/h5-10,15H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine?
N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine has a molecular weight of 504.00 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(2-chlorophenyl)-9-(trifluoromethyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 21431479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).