N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

C23H26F3N3O8S — CID 3804449

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H26F3N3O8S/c24-23(25,26)13-2-1-3-15(9-13)38(36,37)29-17-10-22(35,11-18(31)19(17)32)21(34)28-16(20(27)33)8-12-4-6-14(30)7-5-12/h1-7,9,16-19,29-32,35H,8,10-11H2,(H2,27,33)(H,28,34)
InChIKeyPLHMDBMDAHLHGD-UHFFFAOYSA-N
MW561.54 g/mol
LogP-0.48
Rot. Bonds8

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 3804449) has the molecular formula C23H26F3N3O8S and a molecular weight of 561.54 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID3804449
Molecular FormulaC23H26F3N3O8S
Molecular Weight561.54 g/mol
Exact Mass561.14
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C23H26F3N3O8S/c24-23(25,26)13-2-1-3-15(9-13)38(36,37)29-17-10-22(35,11-18(31)19(17)32)21(34)28-16(20(27)33)8-12-4-6-14(30)7-5-12/h1-7,9,16-19,29-32,35H,8,10-11H2,(H2,27,33)(H,28,34)
InChIKeyPLHMDBMDAHLHGD-UHFFFAOYSA-N
XLogP-0.48
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 5-0.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R)-3-methyl-2-[[(1R,3R,4R,5S)-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoate
CID 162974930
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 3775244
(1S,3S,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 11912286
N-[2-(aminomethyl)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119986055
3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 58746752
N-(2-hydroxycyclohexyl)-3-(trifluoromethyl)benzenesulfonamide
CID 62361292
(1S,3S,4R,5R)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 7134480
N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 38114118
N-(1-thiophen-3-ylpropan-2-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548767
N-[2-(aminomethyl)cyclohexyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119612221
(2S)-3-(4-fluorophenyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 129453548
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide (CID 3804449) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1(O)CC(O)C(O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is PLHMDBMDAHLHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O8S/c24-23(25,26)13-2-1-3-15(9-13)38(36,37)29-17-10-22(35,11-18(31)19(17)32)21(34)28-16(20(27)33)8-12-4-6-14(30)7-5-12/h1-7,9,16-19,29-32,35H,8,10-11H2,(H2,27,33)(H,28,34).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 561.54 g/mol, XLogP of -0.48, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3804449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).