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

C24H26F3N5O3 — CID 42422359

IUPAC2-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
SMILESO=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C24H26F3N5O3/c25-24(26,27)35-20-8-6-18(7-9-20)16-31-13-11-22-30-29-21(32(22)15-14-31)10-12-28-23(33)17-34-19-4-2-1-3-5-19/h1-9H,10-17H2,(H,28,33)
InChIKeyHDKCTBZATBQHMY-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.97
Rot. Bonds9

About 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

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 (PubChem CID 42422359) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID42422359
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name2-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
SMILESO=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C24H26F3N5O3/c25-24(26,27)35-20-8-6-18(7-9-20)16-31-13-11-22-30-29-21(32(22)15-14-31)10-12-28-23(33)17-34-19-4-2-1-3-5-19/h1-9H,10-17H2,(H,28,33)
InChIKeyHDKCTBZATBQHMY-UHFFFAOYSA-N
XLogP2.97
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[2-[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42429866
N-[2-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26352956
N-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26280514
2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 126464973
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
N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26350226
N-[[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenoxyacetamide
CID 26350838
N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42501155
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
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
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
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 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?
The InChIKey is HDKCTBZATBQHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c25-24(26,27)35-20-8-6-18(7-9-20)16-31-13-11-22-30-29-21(32(22)15-14-31)10-12-28-23(33)17-34-19-4-2-1-3-5-19/h1-9H,10-17H2,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 489.50 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42422359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).