5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

C29H23F7N4O2S — CID 24960492

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H23F7N4O2S/c1-43(41,42)23-11-7-19(8-12-23)25-24(18-5-9-21(30)10-6-18)26(38-27(37-25)29(34,35)36)40-15-13-39(14-16-40)22-4-2-3-20(17-22)28(31,32)33/h2-12,17H,13-16H2,1H3
InChIKeyOPNVAKXQZXSSEX-UHFFFAOYSA-N
MW624.58 g/mol
LogP6.72
Rot. Bonds5

About 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (PubChem CID 24960492) has the molecular formula C29H23F7N4O2S and a molecular weight of 624.58 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
PubChem CID24960492
Molecular FormulaC29H23F7N4O2S
Molecular Weight624.58 g/mol
Exact Mass624.14
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H23F7N4O2S/c1-43(41,42)23-11-7-19(8-12-23)25-24(18-5-9-21(30)10-6-18)26(38-27(37-25)29(34,35)36)40-15-13-39(14-16-40)22-4-2-3-20(17-22)28(31,32)33/h2-12,17H,13-16H2,1H3
InChIKeyOPNVAKXQZXSSEX-UHFFFAOYSA-N
XLogP6.72
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-(4-fluorophenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]phenyl]methanesulfinic acid
CID 174558221
N-methyl-3-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 24957920
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
4-[6-(4-fluorophenyl)-5-(3-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 58089372
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 142636183
3-[4-(4-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]aniline
CID 143840082
4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
CID 24962678
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-phenyl-4-(trifluoromethyl)pyrrole
CID 59125671
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
O-[3-[4-(4-fluorophenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfanyloxyhydroxylamine
CID 58089399
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine (CID 24960492) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
The InChIKey is OPNVAKXQZXSSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7N4O2S/c1-43(41,42)23-11-7-19(8-12-23)25-24(18-5-9-21(30)10-6-18)26(38-27(37-25)29(34,35)36)40-15-13-39(14-16-40)22-4-2-3-20(17-22)28(31,32)33/h2-12,17H,13-16H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 624.58 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 24960492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).