2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

C21H24F5N3O3S — CID 56667805

IUPAC2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H24F5N3O3S/c1-15-13-28(14-20(22,23)17-4-3-9-27-12-17)10-11-29(15)33(31,32)18-7-5-16(6-8-18)19(2,30)21(24,25)26/h3-9,12,15,30H,10-11,13-14H2,1-2H3
InChIKeyBCKFFQISRMBMLR-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 56667805) has the molecular formula C21H24F5N3O3S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID56667805
Molecular FormulaC21H24F5N3O3S
Molecular Weight493.50 g/mol
Exact Mass493.15
IUPAC Name2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H24F5N3O3S/c1-15-13-28(14-20(22,23)17-4-3-9-27-12-17)10-11-29(15)33(31,32)18-7-5-16(6-8-18)19(2,30)21(24,25)26/h3-9,12,15,30H,10-11,13-14H2,1-2H3
InChIKeyBCKFFQISRMBMLR-UHFFFAOYSA-N
XLogP3.34
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{4-[(2s)-4-[(6-Aminopyridin-3-Yl)sulfonyl]-2-(Prop-1-Yn-1-Yl)piperazin-1-Yl]phenyl}-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73053709
2-(4-{4-[(6-Aminopyridin-3-Yl)sulfonyl]piperazin-1-Yl}phenyl)-1,1,1,3,3,3-Hexafluoropropan-2-Ol
CID 73659150
2-(4-((R)-4-(2,2-difluoro-2-(pyridin-4-yl)ethyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 11191097
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-4-yl)cyclopropyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 11225445
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-3-yl)cyclopropyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 11375115
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-3-yl)cyclobutyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 11420598
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-4-yl)cyclopentyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 44565131
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-4-yl)cyclobutyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 44565130
1,1,1-trifluoro-2-(4-((R)-2-methyl-4-((1-(pyridin-3-yl)cyclopentyl)methyl)piperazin-1-ylsulfonyl)phenyl)propan-2-ol
CID 44565132
2-(4-((R)-4-(2,2-difluoro-2-(pyridin-3-yl)ethyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 11329380
N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl)phenyl]benzenesulfonamide
CID 22042611
2-(4-(4-((6-Amino-3-pyridinyl)sulfonyl)-1-piperazinyl)phenyl)-1,1,1-trifluoro-2-propanol
CID 66582313

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol (CID 56667805) is 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is CC1CN(CC(F)(F)c2cccnc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is BCKFFQISRMBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N3O3S/c1-15-13-28(14-20(22,23)17-4-3-9-27-12-17)10-11-29(15)33(31,32)18-7-5-16(6-8-18)19(2,30)21(24,25)26/h3-9,12,15,30H,10-11,13-14H2,1-2H3.
What are the key properties of 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 493.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoro-2-pyridin-3-ylethyl)-2-methylpiperazin-1-yl]sulfonylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 56667805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).