1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide

C20H28F3N3O4S — CID 11155482

IUPAC1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O4S/c1-14-12-25(13-19(17(24)27)8-3-9-19)10-11-26(14)31(29,30)16-6-4-15(5-7-16)18(2,28)20(21,22)23/h4-7,14,28H,3,8-13H2,1-2H3,(H2,24,27)/t14-,18?/m1/s1
InChIKeyHLKTZTOQJFCERL-IKJXHCRLSA-N
MW463.52 g/mol
LogP1.81
Rot. Bonds6

About 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide

1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 11155482) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
PubChem CID11155482
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O4S/c1-14-12-25(13-19(17(24)27)8-3-9-19)10-11-26(14)31(29,30)16-6-4-15(5-7-16)18(2,28)20(21,22)23/h4-7,14,28H,3,8-13H2,1-2H3,(H2,24,27)/t14-,18?/m1/s1
InChIKeyHLKTZTOQJFCERL-IKJXHCRLSA-N
XLogP1.81
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide (CID 11155482) is 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide is C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is HLKTZTOQJFCERL-IKJXHCRLSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c1-14-12-25(13-19(17(24)27)8-3-9-19)10-11-26(14)31(29,30)16-6-4-15(5-7-16)18(2,28)20(21,22)23/h4-7,14,28H,3,8-13H2,1-2H3,(H2,24,27)/t14-,18?/m1/s1.
What are the key properties of 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 11155482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).