1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol

C21H26F3N3O3S — CID 44564876

IUPAC1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-16-15-26(12-9-17-7-10-25-11-8-17)13-14-27(16)31(29,30)19-5-3-18(4-6-19)20(2,28)21(22,23)24/h3-8,10-11,16,28H,9,12-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyUOVMVCPCBSZJMI-QRIPLOBPSA-N
MW457.52 g/mol
LogP2.79
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 44564876) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID44564876
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-16-15-26(12-9-17-7-10-25-11-8-17)13-14-27(16)31(29,30)19-5-3-18(4-6-19)20(2,28)21(22,23)24/h3-8,10-11,16,28H,9,12-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyUOVMVCPCBSZJMI-QRIPLOBPSA-N
XLogP2.79
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
1'-(3-Trifluoromethyl-benzenesulfonyl)-2',3',5',6'-tetrahydro-1'H-[3,4']bipyridinyl-4'-ol
CID 645330

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 44564876) is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is UOVMVCPCBSZJMI-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-16-15-26(12-9-17-7-10-25-11-8-17)13-14-27(16)31(29,30)19-5-3-18(4-6-19)20(2,28)21(22,23)24/h3-8,10-11,16,28H,9,12-15H2,1-2H3/t16-,20?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 457.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 44564876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).