2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

C23H20F4N4O4 — CID 93158793

IUPAC2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C23H20F4N4O4/c24-17-5-1-2-6-18(17)31-22(34)30(13-14-7-9-15(10-8-14)23(25,26)27)21(33)19(29-31)20(32)28-12-16-4-3-11-35-16/h1-2,5-10,16H,3-4,11-13H2,(H,28,32)/t16-/m1/s1
InChIKeyQPFBIMXUGJTFJD-MRXNPFEDSA-N
MW492.43 g/mol
LogP2.51
Rot. Bonds6

About 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide

2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93158793) has the molecular formula C23H20F4N4O4 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID93158793
Molecular FormulaC23H20F4N4O4
Molecular Weight492.43 g/mol
Exact Mass492.14
IUPAC Name2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESO=C(NC[C@H]1CCCO1)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C23H20F4N4O4/c24-17-5-1-2-6-18(17)31-22(34)30(13-14-7-9-15(10-8-14)23(25,26)27)21(33)19(29-31)20(32)28-12-16-4-3-11-35-16/h1-2,5-10,16H,3-4,11-13H2,(H,28,32)/t16-/m1/s1
InChIKeyQPFBIMXUGJTFJD-MRXNPFEDSA-N
XLogP2.51
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158812
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003812
N-[(2S)-butan-2-yl]-2-(2-fluorophenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158789
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
N-ethyl-2-(2-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835689
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
4-benzyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 93158793) is 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is O=C(NC[C@H]1CCCO1)c1nn(-c2ccccc2F)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is QPFBIMXUGJTFJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20F4N4O4/c24-17-5-1-2-6-18(17)31-22(34)30(13-14-7-9-15(10-8-14)23(25,26)27)21(33)19(29-31)20(32)28-12-16-4-3-11-35-16/h1-2,5-10,16H,3-4,11-13H2,(H,28,32)/t16-/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 492.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93158793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).