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

C28H35F3N2O5S — CID 87917239

IUPAC(2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESCC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](O)[C@H](O)C=S(=O)=O)CC1.FC(F)(F)c1ccccc1
InChIInChI=1S/C21H30N2O5S.C7H5F3/c1-14-7-9-23(10-8-14)12-15-5-6-17-16(11-15)3-2-4-18(17)22-21(26)20(25)19(24)13-29(27)28;8-7(9,10)6-4-2-1-3-5-6/h5-6,11,13-14,18-20,24-25H,2-4,7-10,12H2,1H3,(H,22,26);1-5H/t18-,19-,20-;/m1./s1
InChIKeyXFLCJZWNFRYOGX-DEXIKXDTSA-N
MW568.66 g/mol
LogP3.52
Rot. Bonds6

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

(2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene (PubChem CID 87917239) has the molecular formula C28H35F3N2O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene.

Molecular Properties

Compound Name(2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
PubChem CID87917239
Molecular FormulaC28H35F3N2O5S
Molecular Weight568.66 g/mol
Exact Mass568.22
IUPAC Name(2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene
SMILESCC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](O)[C@H](O)C=S(=O)=O)CC1.FC(F)(F)c1ccccc1
InChIInChI=1S/C21H30N2O5S.C7H5F3/c1-14-7-9-23(10-8-14)12-15-5-6-17-16(11-15)3-2-4-18(17)22-21(26)20(25)19(24)13-29(27)28;8-7(9,10)6-4-2-1-3-5-6/h5-6,11,13-14,18-20,24-25H,2-4,7-10,12H2,1H3,(H,22,26);1-5H/t18-,19-,20-;/m1./s1
InChIKeyXFLCJZWNFRYOGX-DEXIKXDTSA-N
XLogP3.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 53.52
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 (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The IUPAC name of (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene (CID 87917239) is (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene.
What is the SMILES notation for (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The canonical SMILES for (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene is CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](O)[C@H](O)C=S(=O)=O)CC1.FC(F)(F)c1ccccc1.
What is the InChIKey of (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
The InChIKey is XFLCJZWNFRYOGX-DEXIKXDTSA-N. The full InChI is InChI=1S/C21H30N2O5S.C7H5F3/c1-14-7-9-23(10-8-14)12-15-5-6-17-16(11-15)3-2-4-18(17)22-21(26)20(25)19(24)13-29(27)28;8-7(9,10)6-4-2-1-3-5-6/h5-6,11,13-14,18-20,24-25H,2-4,7-10,12H2,1H3,(H,22,26);1-5H/t18-,19-,20-;/m1./s1.
What are the key properties of (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene?
(2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene has a molecular weight of 568.66 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dihydroxy-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-sulfonylbutanamide;trifluoromethylbenzene is sourced from PubChem (CID 87917239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).