N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide

C20H20F2N4O3 — CID 166365788

IUPACN-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCOc1cccc(C(F)(F)CNC(=O)C2=NCC(=O)N(c3ccc(C)cc3)N2)c1
InChIInChI=1S/C20H20F2N4O3/c1-13-6-8-15(9-7-13)26-17(27)11-23-18(25-26)19(28)24-12-20(21,22)14-4-3-5-16(10-14)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyOCTTZLTXQMHASL-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.16
Rot. Bonds6

About N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 166365788) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID166365788
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC NameN-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCOc1cccc(C(F)(F)CNC(=O)C2=NCC(=O)N(c3ccc(C)cc3)N2)c1
InChIInChI=1S/C20H20F2N4O3/c1-13-6-8-15(9-7-13)26-17(27)11-23-18(25-26)19(28)24-12-20(21,22)14-4-3-5-16(10-14)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyOCTTZLTXQMHASL-UHFFFAOYSA-N
XLogP2.16
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 166365788) is N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is COc1cccc(C(F)(F)CNC(=O)C2=NCC(=O)N(c3ccc(C)cc3)N2)c1.
What is the InChIKey of N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is OCTTZLTXQMHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-13-6-8-15(9-7-13)26-17(27)11-23-18(25-26)19(28)24-12-20(21,22)14-4-3-5-16(10-14)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 166365788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).