(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid

C23H25F3N2O5S — CID 58291800

IUPAC(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)17-8-12-19(13-9-17)34(32,33)28-18-10-6-16(7-11-18)22(31)27-20(14-21(29)30)15-4-2-1-3-5-15/h1-5,8-9,12-13,16,18,20,28H,6-7,10-11,14H2,(H,27,31)(H,29,30)/t16?,18?,20-/m1/s1
InChIKeyXUOQCKLFWWGZDC-OUNSHVDWSA-N
MW498.52 g/mol
LogP3.87
Rot. Bonds8

About (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid

(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 58291800) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID58291800
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)17-8-12-19(13-9-17)34(32,33)28-18-10-6-16(7-11-18)22(31)27-20(14-21(29)30)15-4-2-1-3-5-15/h1-5,8-9,12-13,16,18,20,28H,6-7,10-11,14H2,(H,27,31)(H,29,30)/t16?,18?,20-/m1/s1
InChIKeyXUOQCKLFWWGZDC-OUNSHVDWSA-N
XLogP3.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
CID 53238736
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 67224961
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-2-(chloroamino)-3-hydroxypropanoate
CID 88935341
(2R)-2-amino-5-oxo-5-[(2R)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethoxy]pentanoic acid
CID 67224700
(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
CID 67225156
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 67224958
tert-butyl (3R)-3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
CID 58292224
4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid
CID 67223993
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
N-(1-cyclohexa-2,4-dien-1-yl-3-hydroxy-2,2-dimethylpropyl)-4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxamide
CID 123992804
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335
4-(cyclopropylsulfamoyl)-N-[(1R)-3-methyl-1-phenylbutyl]benzamide
CID 27853449

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid (CID 58291800) is (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid is O=C(O)C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is XUOQCKLFWWGZDC-OUNSHVDWSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c24-23(25,26)17-8-12-19(13-9-17)34(32,33)28-18-10-6-16(7-11-18)22(31)27-20(14-21(29)30)15-4-2-1-3-5-15/h1-5,8-9,12-13,16,18,20,28H,6-7,10-11,14H2,(H,27,31)(H,29,30)/t16?,18?,20-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid?
(3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 498.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 58291800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).