N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid

C22H29F3N6O3 — CID 155856334

IUPACN-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)N1CCCn2nnc(CN3CCCCC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O.C2HF3O2/c27-20(21-14-17-8-3-1-4-9-17)25-12-7-13-26-19(16-25)18(22-23-26)15-24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1,3-4,8-9H,2,5-7,10-16H2,(H,21,27);(H,6,7)
InChIKeyQKQBOVNYUIAGNW-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.01
Rot. Bonds4

About N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856334) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155856334
Molecular FormulaC22H29F3N6O3
Molecular Weight482.51 g/mol
Exact Mass482.23
IUPAC NameN-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)N1CCCn2nnc(CN3CCCCC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O.C2HF3O2/c27-20(21-14-17-8-3-1-4-9-17)25-12-7-13-26-19(16-25)18(22-23-26)15-24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1,3-4,8-9H,2,5-7,10-16H2,(H,21,27);(H,6,7)
InChIKeyQKQBOVNYUIAGNW-UHFFFAOYSA-N
XLogP3.01
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-chlorophenyl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857316
N-benzylazonane-1-carboxamide
CID 130689649
2-phenyl-1-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854351
5-(furan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855203
(3-methoxy-1,2-oxazol-5-yl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131687112
4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 52934491
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155843867
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
1-N-benzyl-3-N-(cyclohexylmethyl)piperidine-1,3-dicarboxamide
CID 43815765

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155856334) is N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)N1CCCn2nnc(CN3CCCCC3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QKQBOVNYUIAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.C2HF3O2/c27-20(21-14-17-8-3-1-4-9-17)25-12-7-13-26-19(16-25)18(22-23-26)15-24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1,3-4,8-9H,2,5-7,10-16H2,(H,21,27);(H,6,7).
What are the key properties of N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).