N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide

C23H18F7N3OS — CID 54277578

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(-c2ccc(F)cc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H18F7N3OS/c1-12-6-16(24)4-5-17(12)18-10-31-21(35-3)32-19(18)20(34)33(2)11-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h4-10H,11H2,1-3H3
InChIKeyROMJHCFBYGSFRP-UHFFFAOYSA-N
MW517.47 g/mol
LogP6.62
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 54277578) has the molecular formula C23H18F7N3OS and a molecular weight of 517.47 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID54277578
Molecular FormulaC23H18F7N3OS
Molecular Weight517.47 g/mol
Exact Mass517.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(-c2ccc(F)cc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H18F7N3OS/c1-12-6-16(24)4-5-17(12)18-10-31-21(35-3)32-19(18)20(34)33(2)11-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h4-10H,11H2,1-3H3
InChIKeyROMJHCFBYGSFRP-UHFFFAOYSA-N
XLogP6.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-bromophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54231163
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]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 162622665
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)propoxy]-N-methyl-5-(2-methylphenyl)pyrimidine-4-carboxamide;2-(dimethylamino)propan-1-ol
CID 161355286
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54508601
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]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-methoxyphenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 23502810
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
CID 162250393

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide (CID 54277578) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(-c2ccc(F)cc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is ROMJHCFBYGSFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F7N3OS/c1-12-6-16(24)4-5-17(12)18-10-31-21(35-3)32-19(18)20(34)33(2)11-13-7-14(22(25,26)27)9-15(8-13)23(28,29)30/h4-10H,11H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 517.47 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 54277578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).