1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol

C18H25F3N2O3S — CID 11560507

IUPAC1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3S/c1-17(24,18(19,20)21)14-5-7-16(8-6-14)27(25,26)23-12-9-15(13-23)22-10-3-2-4-11-22/h5-8,15,24H,2-4,9-13H2,1H3
InChIKeyWPESBEOUVTUFHL-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.71
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol (PubChem CID 11560507) has the molecular formula C18H25F3N2O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol
PubChem CID11560507
Molecular FormulaC18H25F3N2O3S
Molecular Weight406.47 g/mol
Exact Mass406.15
IUPAC Name1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3S/c1-17(24,18(19,20)21)14-5-7-16(8-6-14)27(25,26)23-12-9-15(13-23)22-10-3-2-4-11-22/h5-8,15,24H,2-4,9-13H2,1H3
InChIKeyWPESBEOUVTUFHL-UHFFFAOYSA-N
XLogP2.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol (CID 11560507) is 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol is CC(O)(c1ccc(S(=O)(=O)N2CCC(N3CCCCC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol?
The InChIKey is WPESBEOUVTUFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S/c1-17(24,18(19,20)21)14-5-7-16(8-6-14)27(25,26)23-12-9-15(13-23)22-10-3-2-4-11-22/h5-8,15,24H,2-4,9-13H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol has a molecular weight of 406.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 11560507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).