N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide

C31H32F3N3O3S — CID 143819653

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
SMILESCN(C)S(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C31H32F3N3O3S/c1-37(2)41(40)27-15-12-22(13-16-27)23-8-6-7-21(17-23)19-30(39,25-9-4-3-5-10-25)29(38)36-26-14-11-24(20-35)28(18-26)31(32,33)34/h6-8,11-18,25,39H,3-5,9-10,19H2,1-2H3,(H,36,38)
InChIKeyXTHFSCWIPVKWBC-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.32
Rot. Bonds8

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide (PubChem CID 143819653) has the molecular formula C31H32F3N3O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
PubChem CID143819653
Molecular FormulaC31H32F3N3O3S
Molecular Weight583.68 g/mol
Exact Mass583.21
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
SMILESCN(C)S(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C31H32F3N3O3S/c1-37(2)41(40)27-15-12-22(13-16-27)23-8-6-7-21(17-23)19-30(39,25-9-4-3-5-10-25)29(38)36-26-14-11-24(20-35)28(18-26)31(32,33)34/h6-8,11-18,25,39H,3-5,9-10,19H2,1-2H3,(H,36,38)
InChIKeyXTHFSCWIPVKWBC-UHFFFAOYSA-N
XLogP6.32
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 143819608
CID 143819608
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
CID 89176389
[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-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
CID 143819730
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
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-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-[[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-[4-cyano-3-(1,1-difluoroethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[2-[(3Z)-4-methoxyhexa-1,3,5-trien-3-yl]oxyethoxy]phenyl]propanamide
CID 143819774

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide (CID 143819653) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide is CN(C)S(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide?
The InChIKey is XTHFSCWIPVKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3S/c1-37(2)41(40)27-15-12-22(13-16-27)23-8-6-7-21(17-23)19-30(39,25-9-4-3-5-10-25)29(38)36-26-14-11-24(20-35)28(18-26)31(32,33)34/h6-8,11-18,25,39H,3-5,9-10,19H2,1-2H3,(H,36,38).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide has a molecular weight of 583.68 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 143819653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).