2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

C16H15F3N4O3S — CID 100829542

IUPAC2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C16H15F3N4O3S/c1-11-21-14(10-20)15(26-11)22-5-7-23(8-6-22)27(24,25)13-4-2-3-12(9-13)16(17,18)19/h2-4,9H,5-8H2,1H3
InChIKeyVBQWAEHODHNHBN-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 100829542) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID100829542
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC Name2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1
InChIInChI=1S/C16H15F3N4O3S/c1-11-21-14(10-20)15(26-11)22-5-7-23(8-6-22)27(24,25)13-4-2-3-12(9-13)16(17,18)19/h2-4,9H,5-8H2,1H3
InChIKeyVBQWAEHODHNHBN-UHFFFAOYSA-N
XLogP2.38
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 34309417
5-[4-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55680089
2-propan-2-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169414423
2-[2-(3-fluorophenyl)cyclopropyl]-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 166597253
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382036
3-methyl-5-[1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 55531129
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 53189586
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 100829542) is 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)o1.
What is the InChIKey of 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is VBQWAEHODHNHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-11-21-14(10-20)15(26-11)22-5-7-23(8-6-22)27(24,25)13-4-2-3-12(9-13)16(17,18)19/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 400.38 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 100829542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).