(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

C21H25ClF3N5O3 — CID 155857316

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCCn2nnc(CN3CCCCC3)c2C1
InChIInChI=1S/C19H24ClN5O.C2HF3O2/c20-16-7-5-15(6-8-16)19(26)24-11-4-12-25-18(14-24)17(21-22-25)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h5-8H,1-4,9-14H2;(H,6,7)
InChIKeyVEFHBMLLHFPPNT-UHFFFAOYSA-N
MW487.91 g/mol
LogP3.60
Rot. Bonds3

About (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

(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 (PubChem CID 155857316) has the molecular formula C21H25ClF3N5O3 and a molecular weight of 487.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155857316
Molecular FormulaC21H25ClF3N5O3
Molecular Weight487.91 g/mol
Exact Mass487.16
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCCn2nnc(CN3CCCCC3)c2C1
InChIInChI=1S/C19H24ClN5O.C2HF3O2/c20-16-7-5-15(6-8-16)19(26)24-11-4-12-25-18(14-24)17(21-22-25)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h5-8H,1-4,9-14H2;(H,6,7)
InChIKeyVEFHBMLLHFPPNT-UHFFFAOYSA-N
XLogP3.60
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(4-ethylphenyl)-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857318
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155854937
(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
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
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 56812940
[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
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
CID 122158531

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C(c1ccc(Cl)cc1)N1CCCn2nnc(CN3CCCCC3)c2C1.
What is the InChIKey of (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?
The InChIKey is VEFHBMLLHFPPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.C2HF3O2/c20-16-7-5-15(6-8-16)19(26)24-11-4-12-25-18(14-24)17(21-22-25)13-23-9-2-1-3-10-23;3-2(4,5)1(6)7/h5-8H,1-4,9-14H2;(H,6,7).
What are the key properties of (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?
(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 has a molecular weight of 487.91 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155857316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).