N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide

C22H15ClF7N3O3S — CID 54508601

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(S(C)(=O)=O)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H15ClF7N3O3S/c1-33(10-11-5-12(21(25,26)27)7-13(6-11)22(28,29)30)19(34)16-9-31-20(37(2,35)36)32-18(16)15-4-3-14(24)8-17(15)23/h3-9H,10H2,1-2H3
InChIKeyYHMWEGGOPAPTEL-UHFFFAOYSA-N
MW569.89 g/mol
LogP5.65
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide (PubChem CID 54508601) has the molecular formula C22H15ClF7N3O3S and a molecular weight of 569.89 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
PubChem CID54508601
Molecular FormulaC22H15ClF7N3O3S
Molecular Weight569.89 g/mol
Exact Mass569.04
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(S(C)(=O)=O)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H15ClF7N3O3S/c1-33(10-11-5-12(21(25,26)27)7-13(6-11)22(28,29)30)19(34)16-9-31-20(37(2,35)36)32-18(16)15-4-3-14(24)8-17(15)23/h3-9H,10H2,1-2H3
InChIKeyYHMWEGGOPAPTEL-UHFFFAOYSA-N
XLogP5.65
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54009887
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
CID 162250393
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54423825
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-methylpyrazin-1-yl)pyrimidine-5-carboxamide
CID 162250348
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54231163
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 54277578
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 57072098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 54174725
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 57025212

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide (CID 54508601) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(S(C)(=O)=O)nc1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide?
The InChIKey is YHMWEGGOPAPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF7N3O3S/c1-33(10-11-5-12(21(25,26)27)7-13(6-11)22(28,29)30)19(34)16-9-31-20(37(2,35)36)32-18(16)15-4-3-14(24)8-17(15)23/h3-9H,10H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide has a molecular weight of 569.89 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide is sourced from PubChem (CID 54508601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).