1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol

C24H30F3N3O3S — CID 11420598

IUPAC1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-4-11-23)20-5-3-12-28-15-20)13-14-30(18)34(32,33)21-8-6-19(7-9-21)22(2,31)24(25,26)27/h3,5-9,12,15,18,31H,4,10-11,13-14,16-17H2,1-2H3/t18-,22?/m1/s1
InChIKeyZDTHFYADKAQRCA-ZZWBGTBQSA-N
MW497.58 g/mol
LogP3.67
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 11420598) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID11420598
Molecular FormulaC24H30F3N3O3S
Molecular Weight497.58 g/mol
Exact Mass497.20
IUPAC Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-4-11-23)20-5-3-12-28-15-20)13-14-30(18)34(32,33)21-8-6-19(7-9-21)22(2,31)24(25,26)27/h3,5-9,12,15,18,31H,4,10-11,13-14,16-17H2,1-2H3/t18-,22?/m1/s1
InChIKeyZDTHFYADKAQRCA-ZZWBGTBQSA-N
XLogP3.67
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 11420598) is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is ZDTHFYADKAQRCA-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c1-18-16-29(17-23(10-4-11-23)20-5-3-12-28-15-20)13-14-30(18)34(32,33)21-8-6-19(7-9-21)22(2,31)24(25,26)27/h3,5-9,12,15,18,31H,4,10-11,13-14,16-17H2,1-2H3/t18-,22?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 497.58 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-3-ylcyclobutyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 11420598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).