6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

C22H16F6N4O4S — CID 59684879

IUPAC6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NS(=O)(=O)CC(F)(F)F)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N4O4S/c1-12-17(19(33)31-37(35,36)11-21(23,24)25)18(14-7-5-13(10-29)6-8-14)30-20(34)32(12)16-4-2-3-15(9-16)22(26,27)28/h2-9,18H,11H2,1H3,(H,30,34)(H,31,33)
InChIKeyMXDNIGHEJUAFKM-UHFFFAOYSA-N
MW546.45 g/mol
LogP4.13
Rot. Bonds5

About 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide

6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 59684879) has the molecular formula C22H16F6N4O4S and a molecular weight of 546.45 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
PubChem CID59684879
Molecular FormulaC22H16F6N4O4S
Molecular Weight546.45 g/mol
Exact Mass546.08
IUPAC Name6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NS(=O)(=O)CC(F)(F)F)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F6N4O4S/c1-12-17(19(33)31-37(35,36)11-21(23,24)25)18(14-7-5-13(10-29)6-8-14)30-20(34)32(12)16-4-2-3-15(9-16)22(26,27)28/h2-9,18H,11H2,1H3,(H,30,34)(H,31,33)
InChIKeyMXDNIGHEJUAFKM-UHFFFAOYSA-N
XLogP4.13
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 162551559
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
2-pyridin-1-ium-2-ylethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 142872699
4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684847
2-(2-oxopyrrolidin-1-yl)ethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674274
2-hydroxyethyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 59411330
prop-2-enyl 4-(4-cyanophenyl)-6-methyl-2-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylsulfonylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 11285174
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
6-(4-cyano-2-propan-2-ylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133736
ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674207

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide (CID 59684879) is 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)NS(=O)(=O)CC(F)(F)F)C(c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is MXDNIGHEJUAFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O4S/c1-12-17(19(33)31-37(35,36)11-21(23,24)25)18(14-7-5-13(10-29)6-8-14)30-20(34)32(12)16-4-2-3-15(9-16)22(26,27)28/h2-9,18H,11H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide?
6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 546.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 59684879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).