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

C23H28F3N3O3S — CID 11225445

IUPAC1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-7-11-27-12-8-19)13-14-29(17)33(31,32)20-5-3-18(4-6-20)21(2,30)23(24,25)26/h3-8,11-12,17,30H,9-10,13-16H2,1-2H3/t17-,21?/m1/s1
InChIKeyAWPVHYLYCREWTR-OQHSHRKDSA-N
MW483.56 g/mol
LogP3.28
Rot. Bonds6

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

1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 11225445) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID11225445
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@@H]1CN(CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-7-11-27-12-8-19)13-14-29(17)33(31,32)20-5-3-18(4-6-20)21(2,30)23(24,25)26/h3-8,11-12,17,30H,9-10,13-16H2,1-2H3/t17-,21?/m1/s1
InChIKeyAWPVHYLYCREWTR-OQHSHRKDSA-N
XLogP3.28
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.28
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-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol (CID 11225445) is 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)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-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is C[C@@H]1CN(CC2(c3ccncc3)CC2)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-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is AWPVHYLYCREWTR-OQHSHRKDSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-17-15-28(16-22(9-10-22)19-7-11-27-12-8-19)13-14-29(17)33(31,32)20-5-3-18(4-6-20)21(2,30)23(24,25)26/h3-8,11-12,17,30H,9-10,13-16H2,1-2H3/t17-,21?/m1/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-[(1-pyridin-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 483.56 g/mol, XLogP of 3.28, 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-4-ylcyclopropyl)methyl]piperazin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 11225445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).