1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

C21H31F3N2O4S — CID 11167176

IUPAC1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(C(C)(C)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H31F3N2O4S/c1-15-13-25(14-20(9-10-20)18(2,3)27)11-12-26(15)31(29,30)17-7-5-16(6-8-17)19(4,28)21(22,23)24/h5-8,15,27-28H,9-14H2,1-4H3/t15-,19?/m1/s1
InChIKeyYWIMUFVIZASZHB-NYRJJRHWSA-N
MW464.55 g/mol
LogP2.70
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 11167176) has the molecular formula C21H31F3N2O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID11167176
Molecular FormulaC21H31F3N2O4S
Molecular Weight464.55 g/mol
Exact Mass464.20
IUPAC Name1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(C(C)(C)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H31F3N2O4S/c1-15-13-25(14-20(9-10-20)18(2,3)27)11-12-26(15)31(29,30)17-7-5-16(6-8-17)19(4,28)21(22,23)24/h5-8,15,27-28H,9-14H2,1-4H3/t15-,19?/m1/s1
InChIKeyYWIMUFVIZASZHB-NYRJJRHWSA-N
XLogP2.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 11167176) is 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CC2(C(C)(C)O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is YWIMUFVIZASZHB-NYRJJRHWSA-N. The full InChI is InChI=1S/C21H31F3N2O4S/c1-15-13-25(14-20(9-10-20)18(2,3)27)11-12-26(15)31(29,30)17-7-5-16(6-8-17)19(4,28)21(22,23)24/h5-8,15,27-28H,9-14H2,1-4H3/t15-,19?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 464.55 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2R)-4-[[1-(2-hydroxypropan-2-yl)cyclopropyl]methyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 11167176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).