1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C23H28F3N3O4S2 — CID 66582327

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N3O4S2/c1-21(30,23(24,25)26)17-4-6-18(7-5-17)29-9-8-28(35(31,32)20-3-2-10-34-20)12-19(29)11-27-13-22(14-27)15-33-16-22/h2-7,10,19,30H,8-9,11-16H2,1H3/t19-,21?/m0/s1
InChIKeyHLKDUJBSZHOVJV-ZQRQZVKFSA-N
MW531.62 g/mol
LogP2.73
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66582327) has the molecular formula C23H28F3N3O4S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66582327
Molecular FormulaC23H28F3N3O4S2
Molecular Weight531.62 g/mol
Exact Mass531.15
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C23H28F3N3O4S2/c1-21(30,23(24,25)26)17-4-6-18(7-5-17)29-9-8-28(35(31,32)20-3-2-10-34-20)12-19(29)11-27-13-22(14-27)15-33-16-22/h2-7,10,19,30H,8-9,11-16H2,1H3/t19-,21?/m0/s1
InChIKeyHLKDUJBSZHOVJV-ZQRQZVKFSA-N
XLogP2.73
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66582327) is 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2CC3(COC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is HLKDUJBSZHOVJV-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H28F3N3O4S2/c1-21(30,23(24,25)26)17-4-6-18(7-5-17)29-9-8-28(35(31,32)20-3-2-10-34-20)12-19(29)11-27-13-22(14-27)15-33-16-22/h2-7,10,19,30H,8-9,11-16H2,1H3/t19-,21?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 531.62 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66582327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).