benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate

C24H23F3N4O4S — CID 143561740

IUPACbenzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ncc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F3N4O4S/c1-17-21(22(32)35-16-18-5-3-2-4-6-18)15-28-23(29-17)30-11-13-31(14-12-30)36(33,34)20-9-7-19(8-10-20)24(25,26)27/h2-10,15H,11-14,16H2,1H3
InChIKeyXZMJGDDZAVXPND-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.67
Rot. Bonds6

About benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate

benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 143561740) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID143561740
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Namebenzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ncc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F3N4O4S/c1-17-21(22(32)35-16-18-5-3-2-4-6-18)15-28-23(29-17)30-11-13-31(14-12-30)36(33,34)20-9-7-19(8-10-20)24(25,26)27/h2-10,15H,11-14,16H2,1H3
InChIKeyXZMJGDDZAVXPND-UHFFFAOYSA-N
XLogP3.67
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate 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

ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate
CID 59993233
benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 6975629
methyl 4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate
CID 67409696
1-(4-ethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 29347792
4,5-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole
CID 143561460
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 59240545
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098443

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate (CID 143561740) is benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ncc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is XZMJGDDZAVXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-17-21(22(32)35-16-18-5-3-2-4-6-18)15-28-23(29-17)30-11-13-31(14-12-30)36(33,34)20-9-7-19(8-10-20)24(25,26)27/h2-10,15H,11-14,16H2,1H3.
What are the key properties of benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate?
benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 520.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 143561740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).