N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide

C19H17F3N4O2 — CID 142799012

IUPACN-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(C(F)(F)F)c3c2=O)cc1
InChIInChI=1S/C19H17F3N4O2/c1-11-6-8-13(9-7-11)12(2)23-16(27)10-26-18(28)17-14(19(20,21)22)4-3-5-15(17)24-25-26/h3-9,12H,10H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyICKUPVLTAYBMMG-LBPRGKRZSA-N
MW390.37 g/mol
LogP3.00
Rot. Bonds4

About N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide

N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide (PubChem CID 142799012) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide
PubChem CID142799012
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(C(F)(F)F)c3c2=O)cc1
InChIInChI=1S/C19H17F3N4O2/c1-11-6-8-13(9-7-11)12(2)23-16(27)10-26-18(28)17-14(19(20,21)22)4-3-5-15(17)24-25-26/h3-9,12H,10H2,1-2H3,(H,23,27)/t12-/m0/s1
InChIKeyICKUPVLTAYBMMG-LBPRGKRZSA-N
XLogP3.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
2-(5-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 121349805
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349573
2-(benzotriazol-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 8025586
2-(8-fluoro-6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349717
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
2-(benzotriazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 51189619
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide (CID 142799012) is N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide is Cc1ccc([C@H](C)NC(=O)Cn2nnc3cccc(C(F)(F)F)c3c2=O)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide?
The InChIKey is ICKUPVLTAYBMMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-6-8-13(9-7-11)12(2)23-16(27)10-26-18(28)17-14(19(20,21)22)4-3-5-15(17)24-25-26/h3-9,12H,10H2,1-2H3,(H,23,27)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide?
N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide has a molecular weight of 390.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide is sourced from PubChem (CID 142799012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).