N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide

C29H31F3N2O3S — CID 89176389

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
SMILESCS(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C29H31F3N2O3S/c1-38(37)24-13-10-20(11-14-24)21-7-5-6-19(16-21)18-28(36,22-8-3-2-4-9-22)27(35)34-23-12-15-26(33)25(17-23)29(30,31)32/h5-7,10-17,22,36H,2-4,8-9,18,33H2,1H3,(H,34,35)
InChIKeyGKPCCSSTOCMKBB-UHFFFAOYSA-N
MW544.64 g/mol
LogP6.18
Rot. Bonds7

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide (PubChem CID 89176389) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
PubChem CID89176389
Molecular FormulaC29H31F3N2O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
SMILESCS(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1
InChIInChI=1S/C29H31F3N2O3S/c1-38(37)24-13-10-20(11-14-24)21-7-5-6-19(16-21)18-28(36,22-8-3-2-4-9-22)27(35)34-23-12-15-26(33)25(17-23)29(30,31)32/h5-7,10-17,22,36H,2-4,8-9,18,33H2,1H3,(H,34,35)
InChIKeyGKPCCSSTOCMKBB-UHFFFAOYSA-N
XLogP6.18
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
CID 89176338
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
CID 89176381
CID 143819608
CID 143819608
[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
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
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
[[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
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
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-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide (CID 89176389) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide is CS(=O)c1ccc(-c2cccc(CC(O)(C(=O)Nc3ccc(N)c(C(F)(F)F)c3)C3CCCCC3)c2)cc1.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide?
The InChIKey is GKPCCSSTOCMKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-38(37)24-13-10-20(11-14-24)21-7-5-6-19(16-21)18-28(36,22-8-3-2-4-9-22)27(35)34-23-12-15-26(33)25(17-23)29(30,31)32/h5-7,10-17,22,36H,2-4,8-9,18,33H2,1H3,(H,34,35).
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide has a molecular weight of 544.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide is sourced from PubChem (CID 89176389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).