1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide

C20H25F6N3O4S — CID 11443751

IUPAC1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F6N3O4S/c1-13-11-28(12-17(16(27)30)7-2-8-17)9-10-29(13)34(32,33)15-5-3-14(4-6-15)18(31,19(21,22)23)20(24,25)26/h3-6,13,31H,2,7-12H2,1H3,(H2,27,30)/t13-/m1/s1
InChIKeyLLMFXAVSNKYVCM-CYBMUJFWSA-N
MW517.49 g/mol
LogP2.35
Rot. Bonds6

About 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide

1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 11443751) has the molecular formula C20H25F6N3O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
PubChem CID11443751
Molecular FormulaC20H25F6N3O4S
Molecular Weight517.49 g/mol
Exact Mass517.15
IUPAC Name1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide
SMILESC[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F6N3O4S/c1-13-11-28(12-17(16(27)30)7-2-8-17)9-10-29(13)34(32,33)15-5-3-14(4-6-15)18(31,19(21,22)23)20(24,25)26/h3-6,13,31H,2,7-12H2,1H3,(H2,27,30)/t13-/m1/s1
InChIKeyLLMFXAVSNKYVCM-CYBMUJFWSA-N
XLogP2.35
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide (CID 11443751) is 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide is C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is LLMFXAVSNKYVCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25F6N3O4S/c1-13-11-28(12-17(16(27)30)7-2-8-17)9-10-29(13)34(32,33)15-5-3-14(4-6-15)18(31,19(21,22)23)20(24,25)26/h3-6,13,31H,2,7-12H2,1H3,(H2,27,30)/t13-/m1/s1.
What are the key properties of 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide?
1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 517.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 11443751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).