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

C19H17F3N4O4 — CID 121349600

IUPAC2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCOc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C19H17F3N4O4/c1-11(12-3-5-13(6-4-12)30-19(20,21)22)23-17(27)10-26-18(28)15-9-14(29-2)7-8-16(15)24-25-26/h3-9,11H,10H2,1-2H3,(H,23,27)/t11-/m0/s1
InChIKeyLXOIGFCFUKXFFP-NSHDSACASA-N
MW422.36 g/mol
LogP2.58
Rot. Bonds6

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

2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 121349600) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID121349600
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCOc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C19H17F3N4O4/c1-11(12-3-5-13(6-4-12)30-19(20,21)22)23-17(27)10-26-18(28)15-9-14(29-2)7-8-16(15)24-25-26/h3-9,11H,10H2,1-2H3,(H,23,27)/t11-/m0/s1
InChIKeyLXOIGFCFUKXFFP-NSHDSACASA-N
XLogP2.58
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349642
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573
2-(5-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 121349805
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
2-(4-oxoquinazolin-3-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423728
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035
(2S)-2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[4-oxo-3-[2-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]-1,2,3-benzotriazin-5-yl]sulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 168848797

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 121349600) is 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is COc1ccc2nnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is LXOIGFCFUKXFFP-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-11(12-3-5-13(6-4-12)30-19(20,21)22)23-17(27)10-26-18(28)15-9-14(29-2)7-8-16(15)24-25-26/h3-9,11H,10H2,1-2H3,(H,23,27)/t11-/m0/s1.
What are the key properties of 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 422.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 121349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).