5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide

C20H23F3N6O3 — CID 45252234

IUPAC5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC(F)(F)F)cc2)CC3)N1
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)32-14-3-1-13(2-4-14)12-28-8-7-16-26-27-17(29(16)10-9-28)11-24-19(31)15-5-6-18(30)25-15/h1-4,15H,5-12H2,(H,24,31)(H,25,30)
InChIKeyDUWGWDRGEGLILA-UHFFFAOYSA-N
MW452.44 g/mol
LogP1.13
Rot. Bonds6

About 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide

5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 45252234) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID45252234
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC(F)(F)F)cc2)CC3)N1
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)32-14-3-1-13(2-4-14)12-28-8-7-16-26-27-17(29(16)10-9-28)11-24-19(31)15-5-6-18(30)25-15/h1-4,15H,5-12H2,(H,24,31)(H,25,30)
InChIKeyDUWGWDRGEGLILA-UHFFFAOYSA-N
XLogP1.13
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45237218
N-[[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45235328
N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 126465469
N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
CID 42461753
2-phenoxy-N-[2-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42422359
2-[4-(trifluoromethoxy)phenyl]-N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
CID 129358054
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 52950335
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 45252234) is 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide is O=C1CCC(C(=O)NCc2nnc3n2CCN(Cc2ccc(OC(F)(F)F)cc2)CC3)N1.
What is the InChIKey of 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DUWGWDRGEGLILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3/c21-20(22,23)32-14-3-1-13(2-4-14)12-28-8-7-16-26-27-17(29(16)10-9-28)11-24-19(31)15-5-6-18(30)25-15/h1-4,15H,5-12H2,(H,24,31)(H,25,30).
What are the key properties of 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide?
5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45252234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).