(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene

C27H33F3N2O5S — CID 87917261

IUPAC(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@@H](O)[C@@H](O)C=S(=O)=O
InChIInChI=1S/C20H28N2O5S.C7H5F3/c23-18(13-28(26)27)19(24)20(25)21-17-6-4-5-15-11-14(7-8-16(15)17)12-22-9-2-1-3-10-22;8-7(9,10)6-4-2-1-3-5-6/h7-8,11,13,17-19,23-24H,1-6,9-10,12H2,(H,21,25);1-5H/t17-,18+,19+;/m1./s1
InChIKeyBAORWNFOQCVPLC-WXLIBGKBSA-N
MW554.63 g/mol
LogP3.27
Rot. Bonds6

About (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene

(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene (PubChem CID 87917261) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
PubChem CID87917261
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Name(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@@H](O)[C@@H](O)C=S(=O)=O
InChIInChI=1S/C20H28N2O5S.C7H5F3/c23-18(13-28(26)27)19(24)20(25)21-17-6-4-5-15-11-14(7-8-16(15)17)12-22-9-2-1-3-10-22;8-7(9,10)6-4-2-1-3-5-6/h7-8,11,13,17-19,23-24H,1-6,9-10,12H2,(H,21,25);1-5H/t17-,18+,19+;/m1./s1
InChIKeyBAORWNFOQCVPLC-WXLIBGKBSA-N
XLogP3.27
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The IUPAC name of (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene (CID 87917261) is (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene is FC(F)(F)c1ccccc1.O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)[C@@H](O)[C@@H](O)C=S(=O)=O.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The InChIKey is BAORWNFOQCVPLC-WXLIBGKBSA-N. The full InChI is InChI=1S/C20H28N2O5S.C7H5F3/c23-18(13-28(26)27)19(24)20(25)21-17-6-4-5-15-11-14(7-8-16(15)17)12-22-9-2-1-3-10-22;8-7(9,10)6-4-2-1-3-5-6/h7-8,11,13,17-19,23-24H,1-6,9-10,12H2,(H,21,25);1-5H/t17-,18+,19+;/m1./s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
(2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene has a molecular weight of 554.63 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene is sourced from PubChem (CID 87917261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).