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

C18H14F4N4O3 — CID 121349642

IUPACN-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C18H14F4N4O3/c1-10(12-7-6-11(8-14(12)19)29-18(20,21)22)23-16(27)9-26-17(28)13-4-2-3-5-15(13)24-25-26/h2-8,10H,9H2,1H3,(H,23,27)
InChIKeyGSGHPTZMPYTVQJ-UHFFFAOYSA-N
MW410.33 g/mol
LogP2.71
Rot. Bonds5

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

N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 121349642) has the molecular formula C18H14F4N4O3 and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID121349642
Molecular FormulaC18H14F4N4O3
Molecular Weight410.33 g/mol
Exact Mass410.10
IUPAC NameN-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C18H14F4N4O3/c1-10(12-7-6-11(8-14(12)19)29-18(20,21)22)23-16(27)9-26-17(28)13-4-2-3-5-15(13)24-25-26/h2-8,10H,9H2,1H3,(H,23,27)
InChIKeyGSGHPTZMPYTVQJ-UHFFFAOYSA-N
XLogP2.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid
CID 168848824
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-[1-(4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349665
2-(6-fluoro-4-oxo-3H-1,2,3-benzotriazin-5-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 137158476
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 121349642) is N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is GSGHPTZMPYTVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3/c1-10(12-7-6-11(8-14(12)19)29-18(20,21)22)23-16(27)9-26-17(28)13-4-2-3-5-15(13)24-25-26/h2-8,10H,9H2,1H3,(H,23,27).
What are the key properties of N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 410.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 121349642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).