CID 143819608

C31H33F3N3O4S+ — CID 143819608

IUPAC—
SMILESC[S+](=O)(O)NCc1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-42(40,41)36-20-21-10-12-23(13-11-21)24-7-5-6-22(16-24)18-30(39,26-8-3-2-4-9-26)29(38)37-27-15-14-25(19-35)28(17-27)31(32,33)34/h5-7,10-17,26,39H,2-4,8-9,18,20H2,1H3,(H2-,36,37,38,40,41)/p+1
InChIKeyXWQXFKZKLWATFG-UHFFFAOYSA-O
MW600.68 g/mol
LogP6.34
Rot. Bonds9

About CID 143819608

CID 143819608 (PubChem CID 143819608) has the molecular formula C31H33F3N3O4S+ and a molecular weight of 600.68 g/mol.

Molecular Properties

Compound NameCID 143819608
PubChem CID143819608
Molecular FormulaC31H33F3N3O4S+
Molecular Weight600.68 g/mol
Exact Mass600.21
IUPAC Name—
SMILESC[S+](=O)(O)NCc1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C31H32F3N3O4S/c1-42(40,41)36-20-21-10-12-23(13-11-21)24-7-5-6-22(16-24)18-30(39,26-8-3-2-4-9-26)29(38)37-27-15-14-25(19-35)28(17-27)31(32,33)34/h5-7,10-17,26,39H,2-4,8-9,18,20H2,1H3,(H2-,36,37,38,40,41)/p+1
InChIKeyXWQXFKZKLWATFG-UHFFFAOYSA-O
XLogP6.34
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
[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
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
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
CID 89176389
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
CID 89176356
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
[[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
2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
CID 162586611
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
N-(3-chloro-4-cyanophenyl)-2-cyclopentyl-3-(4-ethylphenyl)-2-hydroxypropanamide
CID 71000241

Frequently Asked Questions

What is the IUPAC name of CID 143819608?
The IUPAC name of CID 143819608 (CID 143819608) is not available.
What is the SMILES notation for CID 143819608?
The canonical SMILES for CID 143819608 is C[S+](=O)(O)NCc1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1.
What is the InChIKey of CID 143819608?
The InChIKey is XWQXFKZKLWATFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32F3N3O4S/c1-42(40,41)36-20-21-10-12-23(13-11-21)24-7-5-6-22(16-24)18-30(39,26-8-3-2-4-9-26)29(38)37-27-15-14-25(19-35)28(17-27)31(32,33)34/h5-7,10-17,26,39H,2-4,8-9,18,20H2,1H3,(H2-,36,37,38,40,41)/p+1.
What are the key properties of CID 143819608?
CID 143819608 has a molecular weight of 600.68 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143819608 is sourced from PubChem (CID 143819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).