N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide

C22H17F3N4O4 — CID 121078861

IUPACN-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C22H17F3N4O4/c1-28-19(13-5-4-6-14(11-13)22(23,24)25)27-29(21(28)32)10-9-26-20(31)18-12-16(30)15-7-2-3-8-17(15)33-18/h2-8,11-12H,9-10H2,1H3,(H,26,31)
InChIKeyVGAMOAWMYUCMAM-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.80
Rot. Bonds5

About N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide

N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 121078861) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
PubChem CID121078861
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC NameN-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C22H17F3N4O4/c1-28-19(13-5-4-6-14(11-13)22(23,24)25)27-29(21(28)32)10-9-26-20(31)18-12-16(30)15-7-2-3-8-17(15)33-18/h2-8,11-12H,9-10H2,1H3,(H,26,31)
InChIKeyVGAMOAWMYUCMAM-UHFFFAOYSA-N
XLogP2.80
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71793432
CID 71793432
CID 122161720
CID 122161720
CID 17504975
CID 17504975
CID 45893622
CID 45893622
CID 51948089
CID 51948089
CID 51948090
CID 51948090
CID 90541414
CID 90541414
CID 90541447
CID 90541447
CID 90541483
CID 90541483
CID 90541527
CID 90541527
CID 118984628
CID 118984628
CID 118984629
CID 118984629

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (CID 121078861) is N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide is Cn1c(-c2cccc(C(F)(F)F)c2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is VGAMOAWMYUCMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-28-19(13-5-4-6-14(11-13)22(23,24)25)27-29(21(28)32)10-9-26-20(31)18-12-16(30)15-7-2-3-8-17(15)33-18/h2-8,11-12H,9-10H2,1H3,(H,26,31).
What are the key properties of N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 121078861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).