2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

C29H32F3N5O3 — CID 129168984

IUPAC2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCc1ccc(C2=C[C@@H](CC(=O)NCCN3CCOCC3)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C29H32F3N5O3/c1-3-20-4-6-21(7-5-20)24-16-22(17-27(38)33-10-11-36-12-14-39-15-13-36)28-35-34-19(2)37(28)26-9-8-23(18-25(24)26)40-29(30,31)32/h4-9,16,18,22H,3,10-15,17H2,1-2H3,(H,33,38)/t22-/m0/s1
InChIKeyHSGLHBAVKDPHNP-QFIPXVFZSA-N
MW555.60 g/mol
LogP4.40
Rot. Bonds8

About 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 129168984) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID129168984
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCc1ccc(C2=C[C@@H](CC(=O)NCCN3CCOCC3)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1
InChIInChI=1S/C29H32F3N5O3/c1-3-20-4-6-21(7-5-20)24-16-22(17-27(38)33-10-11-36-12-14-39-15-13-36)28-35-34-19(2)37(28)26-9-8-23(18-25(24)26)40-29(30,31)32/h4-9,16,18,22H,3,10-15,17H2,1-2H3,(H,33,38)/t22-/m0/s1
InChIKeyHSGLHBAVKDPHNP-QFIPXVFZSA-N
XLogP4.40
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Related Compounds

2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 118270966
tert-butyl 2-[6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]acetate
CID 129168925
2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 118459804
6-(4-chlorophenyl)-4-ethyl-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 126606347
2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]benzamide
CID 155542665
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111059502
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]propan-2-yl]urea
CID 167980023
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 54588802
2-(4-ethylphenyl)-N-(2-morpholin-4-ylethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602556
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 43067273
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 110335024

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 129168984) is 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is CCc1ccc(C2=C[C@@H](CC(=O)NCCN3CCOCC3)c3nnc(C)n3-c3ccc(OC(F)(F)F)cc32)cc1.
What is the InChIKey of 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is HSGLHBAVKDPHNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-3-20-4-6-21(7-5-20)24-16-22(17-27(38)33-10-11-36-12-14-39-15-13-36)28-35-34-19(2)37(28)26-9-8-23(18-25(24)26)40-29(30,31)32/h4-9,16,18,22H,3,10-15,17H2,1-2H3,(H,33,38)/t22-/m0/s1.
What are the key properties of 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 555.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(4-ethylphenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 129168984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).