[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium

C36H35F4N4O5S+ — CID 143819730

IUPAC[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
SMILESCNC(=O)c1cccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(S(O)([OH2+])c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C36H34F4N4O5S/c1-42-33(45)26-7-3-6-25(19-26)24-5-2-4-23(18-24)21-35(47,34(46)43-30-11-8-27(22-41)32(20-30)36(38,39)40)28-14-16-44(17-15-28)50(48,49)31-12-9-29(37)10-13-31/h2-13,18-20,28,47-49H,14-17,21H2,1H3,(H,42,45)(H,43,46)/p+1
InChIKeyJPFMXVTWLVQITL-UHFFFAOYSA-O
MW711.76 g/mol
LogP6.26
Rot. Bonds9

About [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium

[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium (PubChem CID 143819730) has the molecular formula C36H35F4N4O5S+ and a molecular weight of 711.76 g/mol. Its IUPAC name is [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
PubChem CID143819730
Molecular FormulaC36H35F4N4O5S+
Molecular Weight711.76 g/mol
Exact Mass711.23
IUPAC Name[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
SMILESCNC(=O)c1cccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(S(O)([OH2+])c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C36H34F4N4O5S/c1-42-33(45)26-7-3-6-25(19-26)24-5-2-4-23(18-24)21-35(47,34(46)43-30-11-8-27(22-41)32(20-30)36(38,39)40)28-14-16-44(17-15-28)50(48,49)31-12-9-29(37)10-13-31/h2-13,18-20,28,47-49H,14-17,21H2,1H3,(H,42,45)(H,43,46)/p+1
InChIKeyJPFMXVTWLVQITL-UHFFFAOYSA-O
XLogP6.26
TPSA148.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.76
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
CID 162586611
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
CID 143819608
CID 143819608
4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 143819711
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylmethyl]-2-hydroxy-3-naphthalen-2-ylpropanamide
CID 118712923
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554

Frequently Asked Questions

What is the IUPAC name of [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium?
The IUPAC name of [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium (CID 143819730) is [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium?
The canonical SMILES for [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium is CNC(=O)c1cccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCN(S(O)([OH2+])c4ccc(F)cc4)CC3)c2)c1.
What is the InChIKey of [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium?
The InChIKey is JPFMXVTWLVQITL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H34F4N4O5S/c1-42-33(45)26-7-3-6-25(19-26)24-5-2-4-23(18-24)21-35(47,34(46)43-30-11-8-27(22-41)32(20-30)36(38,39)40)28-14-16-44(17-15-28)50(48,49)31-12-9-29(37)10-13-31/h2-13,18-20,28,47-49H,14-17,21H2,1H3,(H,42,45)(H,43,46)/p+1.
What are the key properties of [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium?
[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium has a molecular weight of 711.76 g/mol, XLogP of 6.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 143819730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).