5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid

C23H19F6N3O4 — CID 87612258

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C1=C(c2ccccc2)N(C(=O)O)CC(=O)N1C
InChIInChI=1S/C23H19F6N3O4/c1-30(11-13-8-15(22(24,25)26)10-16(9-13)23(27,28)29)20(34)19-18(14-6-4-3-5-7-14)32(21(35)36)12-17(33)31(19)2/h3-10H,11-12H2,1-2H3,(H,35,36)
InChIKeyYLHMTYWPTIPBOK-UHFFFAOYSA-N
MW515.41 g/mol
LogP4.50
Rot. Bonds4

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid

5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid (PubChem CID 87612258) has the molecular formula C23H19F6N3O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid
PubChem CID87612258
Molecular FormulaC23H19F6N3O4
Molecular Weight515.41 g/mol
Exact Mass515.13
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C1=C(c2ccccc2)N(C(=O)O)CC(=O)N1C
InChIInChI=1S/C23H19F6N3O4/c1-30(11-13-8-15(22(24,25)26)10-16(9-13)23(27,28)29)20(34)19-18(14-6-4-3-5-7-14)32(21(35)36)12-17(33)31(19)2/h3-10H,11-12H2,1-2H3,(H,35,36)
InChIKeyYLHMTYWPTIPBOK-UHFFFAOYSA-N
XLogP4.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-8-oxo-5-phenyl-7H-1,7-naphthyridine-6-carboxamide
CID 10458817
(2-phenylpiperazin-1-yl) N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 87612371
2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenylpyrimidine-4-carboxamide;N,N-dimethylformamide
CID 159797244
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2,6-trimethyl-1-oxo-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 10721499
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821897
N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzamide
CID 68738978
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-naphthalen-1-yl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)-N,1,7-trimethyl-8-oxo-2H-1,7-naphthyridine-6-carboxamide
CID 23364122

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid (CID 87612258) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C1=C(c2ccccc2)N(C(=O)O)CC(=O)N1C.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid?
The InChIKey is YLHMTYWPTIPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O4/c1-30(11-13-8-15(22(24,25)26)10-16(9-13)23(27,28)29)20(34)19-18(14-6-4-3-5-7-14)32(21(35)36)12-17(33)31(19)2/h3-10H,11-12H2,1-2H3,(H,35,36).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid has a molecular weight of 515.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-4-methyl-3-oxo-6-phenyl-2H-pyrazine-1-carboxylic acid is sourced from PubChem (CID 87612258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).