N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C18H21F3N4O2 — CID 87006809

IUPACN-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H21F3N4O2/c1-23(11-13-6-5-7-14(10-13)18(19,20)21)16(26)12-25-17(27)24-9-4-2-3-8-15(24)22-25/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyFZVROYGVFOCJTD-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.45
Rot. Bonds4

About N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 87006809) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID87006809
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC NameN-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C18H21F3N4O2/c1-23(11-13-6-5-7-14(10-13)18(19,20)21)16(26)12-25-17(27)24-9-4-2-3-8-15(24)22-25/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyFZVROYGVFOCJTD-UHFFFAOYSA-N
XLogP2.45
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39861955
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36509058
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55585663
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 72940877
1-ethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267685
N-methyl-2-[5-[[methyl(propan-2-yl)amino]methyl]tetrazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 56854414
4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55602824
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55855293
N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 95908854
N-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 86925602
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 87006809) is N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is FZVROYGVFOCJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-23(11-13-6-5-7-14(10-13)18(19,20)21)16(26)12-25-17(27)24-9-4-2-3-8-15(24)22-25/h5-7,10H,2-4,8-9,11-12H2,1H3.
What are the key properties of N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 382.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 87006809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).