5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C16H17F3N4O3S — CID 71795091

IUPAC5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cncnc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N4O3S/c1-12-10-20-11-21-15(12)22-6-8-23(9-7-22)27(24,25)14-4-2-13(3-5-14)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyVFVWHRYLPUHBCY-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.19
Rot. Bonds4

About 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine

5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 71795091) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID71795091
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Name5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1cncnc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N4O3S/c1-12-10-20-11-21-15(12)22-6-8-23(9-7-22)27(24,25)14-4-2-13(3-5-14)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3
InChIKeyVFVWHRYLPUHBCY-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 669141
1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
2-[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
CID 3159096
4-(2,2-Dimethylpropylamino)-5-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-1-ynyl]pyrimidine-2-carbonitrile
CID 10367993
2-{4-[(4-Ethoxyphenyl)sulfonyl]-1-piperazinyl}pyrimidine
CID 6469507
5-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
CID 117902521
N,N-dimethyl-5-[2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]phenyl]pyrimidin-2-amine
CID 117903058
2-{4-[(2,5-Dimethoxyphenyl)sulfonyl]piperazino}pyrimidine
CID 3741741
Methyl 4-{[4-(2-pyrimidinyl)-1-piperazinyl]sulfonyl}phenyl ether
CID 897205
2-(4-((3-(4-Fluorophenoxy)propyl)sulfonyl)piperazin-1-yl)pyrimidine
CID 16884387
2-[4-[2-(Trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 31701610
N-(2-((6-(dimethylamino)-2-methylpyrimidin-4-yl)amino)ethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 45502741

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 71795091) is 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine is Cc1cncnc1N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is VFVWHRYLPUHBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c1-12-10-20-11-21-15(12)22-6-8-23(9-7-22)27(24,25)14-4-2-13(3-5-14)26-16(17,18)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 402.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 71795091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).