N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

C19H19F3N4O2 — CID 170222172

IUPACN-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O2/c1-12(2)17(13-5-7-14(8-6-13)19(20,21)22)24-16(27)11-26-18(28)25-9-3-4-15(25)10-23-26/h3-10,12,17H,11H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyISLJYZQLFONTDY-KRWDZBQOSA-N
MW392.38 g/mol
LogP3.03
Rot. Bonds5

About N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide

N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (PubChem CID 170222172) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
PubChem CID170222172
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC NameN-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O2/c1-12(2)17(13-5-7-14(8-6-13)19(20,21)22)24-16(27)11-26-18(28)25-9-3-4-15(25)10-23-26/h3-10,12,17H,11H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyISLJYZQLFONTDY-KRWDZBQOSA-N
XLogP3.03
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide (CID 170222172) is N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is CC(C)[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
The InChIKey is ISLJYZQLFONTDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-12(2)17(13-5-7-14(8-6-13)19(20,21)22)24-16(27)11-26-18(28)25-9-3-4-15(25)10-23-26/h3-10,12,17H,11H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide?
N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide has a molecular weight of 392.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide is sourced from PubChem (CID 170222172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).