2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide

C18H13F5N4O3 — CID 137158476

IUPAC2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cc1c(F)ccc2nn[nH]c(=O)c12)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C18H13F5N4O3/c1-8(10-3-2-9(6-13(10)20)30-18(21,22)23)24-15(28)7-11-12(19)4-5-14-16(11)17(29)26-27-25-14/h2-6,8H,7H2,1H3,(H,24,28)(H,25,26,29)/t8-/m0/s1
InChIKeyHADGDCUMTQRFID-QMMMGPOBSA-N
MW428.32 g/mol
LogP2.91
Rot. Bonds5

About 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 137158476) has the molecular formula C18H13F5N4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID137158476
Molecular FormulaC18H13F5N4O3
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cc1c(F)ccc2nn[nH]c(=O)c12)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C18H13F5N4O3/c1-8(10-3-2-9(6-13(10)20)30-18(21,22)23)24-15(28)7-11-12(19)4-5-14-16(11)17(29)26-27-25-14/h2-6,8H,7H2,1H3,(H,24,28)(H,25,26,29)/t8-/m0/s1
InChIKeyHADGDCUMTQRFID-QMMMGPOBSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349642
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
2-(2-chloro-6-fluorophenyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611461
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-methyl-6-oxo-2-pyridin-2-yl-1H-pyrimidin-5-yl)acetamide
CID 135960543
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 31675054
2-(2-chloro-6-fluorophenyl)-N-[1-(2,5-difluorophenyl)ethyl]acetamide
CID 46588092
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 137158476) is 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide is C[C@H](NC(=O)Cc1c(F)ccc2nn[nH]c(=O)c12)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is HADGDCUMTQRFID-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H13F5N4O3/c1-8(10-3-2-9(6-13(10)20)30-18(21,22)23)24-15(28)7-11-12(19)4-5-14-16(11)17(29)26-27-25-14/h2-6,8H,7H2,1H3,(H,24,28)(H,25,26,29)/t8-/m0/s1.
What are the key properties of 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 428.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 137158476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).