1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine

C21H26F3N5O2S — CID 68551988

IUPAC1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine
SMILESCN1CCNCC1c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H26F3N5O2S/c1-27-10-9-25-15-19(27)16-4-6-17(7-5-16)32(30,31)29-13-11-28(12-14-29)20-18(21(22,23)24)3-2-8-26-20/h2-8,19,25H,9-15H2,1H3
InChIKeyNOVOWACRLWNWSV-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.19
Rot. Bonds4

About 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine

1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine (PubChem CID 68551988) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine.

Molecular Properties

Compound Name1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine
PubChem CID68551988
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC Name1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine
SMILESCN1CCNCC1c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H26F3N5O2S/c1-27-10-9-25-15-19(27)16-4-6-17(7-5-16)32(30,31)29-13-11-28(12-14-29)20-18(21(22,23)24)3-2-8-26-20/h2-8,19,25H,9-15H2,1H3
InChIKeyNOVOWACRLWNWSV-UHFFFAOYSA-N
XLogP2.19
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine?
The IUPAC name of 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine (CID 68551988) is 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine.
What is the SMILES notation for 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine?
The canonical SMILES for 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine is CN1CCNCC1c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine?
The InChIKey is NOVOWACRLWNWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c1-27-10-9-25-15-19(27)16-4-6-17(7-5-16)32(30,31)29-13-11-28(12-14-29)20-18(21(22,23)24)3-2-8-26-20/h2-8,19,25H,9-15H2,1H3.
What are the key properties of 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine?
1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine has a molecular weight of 469.53 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]piperazine is sourced from PubChem (CID 68551988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).