N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

C21H14F4N4O3S — CID 66609844

IUPACN-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C21H14F4N4O3S/c22-18-6-5-16(9-17(18)21(23,24)25)33(31,32)15-3-1-13(2-4-15)10-27-19(30)14-11-28-20-26-7-8-29(20)12-14/h1-9,11-12H,10H2,(H,27,30)
InChIKeyRAIIRSMYSNHBSI-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.65
Rot. Bonds5

About N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide

N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 66609844) has the molecular formula C21H14F4N4O3S and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID66609844
Molecular FormulaC21H14F4N4O3S
Molecular Weight478.43 g/mol
Exact Mass478.07
IUPAC NameN-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C21H14F4N4O3S/c22-18-6-5-16(9-17(18)21(23,24)25)33(31,32)15-3-1-13(2-4-15)10-27-19(30)14-11-28-20-26-7-8-29(20)12-14/h1-9,11-12H,10H2,(H,27,30)
InChIKeyRAIIRSMYSNHBSI-UHFFFAOYSA-N
XLogP3.65
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide (CID 66609844) is N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1)c1cnc2nccn2c1.
What is the InChIKey of N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RAIIRSMYSNHBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3S/c22-18-6-5-16(9-17(18)21(23,24)25)33(31,32)15-3-1-13(2-4-15)10-27-19(30)14-11-28-20-26-7-8-29(20)12-14/h1-9,11-12H,10H2,(H,27,30).
What are the key properties of N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide?
N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 66609844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).