4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid

C19H16F4N2O4S — CID 166224420

IUPAC4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CCCC(=O)O)Cc2cccc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O4S/c20-15-4-1-3-13(9-15)12-25(8-2-5-18(26)27)30(28,29)16-7-6-14(11-24)17(10-16)19(21,22)23/h1,3-4,6-7,9-10H,2,5,8,12H2,(H,26,27)
InChIKeyIDBFAWQECNNJEJ-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.77
Rot. Bonds8

About 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid

4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid (PubChem CID 166224420) has the molecular formula C19H16F4N2O4S and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid
PubChem CID166224420
Molecular FormulaC19H16F4N2O4S
Molecular Weight444.41 g/mol
Exact Mass444.08
IUPAC Name4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CCCC(=O)O)Cc2cccc(F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O4S/c20-15-4-1-3-13(9-15)12-25(8-2-5-18(26)27)30(28,29)16-7-6-14(11-24)17(10-16)19(21,22)23/h1,3-4,6-7,9-10H,2,5,8,12H2,(H,26,27)
InChIKeyIDBFAWQECNNJEJ-UHFFFAOYSA-N
XLogP3.77
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid with MolForge

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Related Compounds

3-[(3-fluorophenyl)methyl-(4-methylfuran-2-yl)sulfonylamino]propanoic acid
CID 167817757
2-[(3-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 71555901
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
4-[(4-phenoxyphenyl)sulfonyl-[(4-phenylmethoxyphenyl)methyl]amino]butanoic acid
CID 51346028
4-(2-phenylacetyl)-2-(trifluoromethyl)benzonitrile
CID 141303846
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
CID 135213497
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 131936762
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
CID 55559480

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid (CID 166224420) is 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid is N#Cc1ccc(S(=O)(=O)N(CCCC(=O)O)Cc2cccc(F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid?
The InChIKey is IDBFAWQECNNJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O4S/c20-15-4-1-3-13(9-15)12-25(8-2-5-18(26)27)30(28,29)16-7-6-14(11-24)17(10-16)19(21,22)23/h1,3-4,6-7,9-10H,2,5,8,12H2,(H,26,27).
What are the key properties of 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid?
4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid has a molecular weight of 444.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-[(3-fluorophenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 166224420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).