4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide

C32H34F3N3O3 — CID 89176356

IUPAC4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
SMILESNc1ccc(NC(=O)C(O)(Cc2cccc(-c3ccc(C(=O)NC4CC4)cc3)c2)C2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N3O3/c33-32(34,35)27-18-26(15-16-28(27)36)38-30(40)31(41,24-7-2-1-3-8-24)19-20-5-4-6-23(17-20)21-9-11-22(12-10-21)29(39)37-25-13-14-25/h4-6,9-12,15-18,24-25,41H,1-3,7-8,13-14,19,36H2,(H,37,39)(H,38,40)
InChIKeyFOSHGYWCMGXDDM-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.34
Rot. Bonds8

About 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide

4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide (PubChem CID 89176356) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
PubChem CID89176356
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
SMILESNc1ccc(NC(=O)C(O)(Cc2cccc(-c3ccc(C(=O)NC4CC4)cc3)c2)C2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N3O3/c33-32(34,35)27-18-26(15-16-28(27)36)38-30(40)31(41,24-7-2-1-3-8-24)19-20-5-4-6-23(17-20)21-9-11-22(12-10-21)29(39)37-25-13-14-25/h4-6,9-12,15-18,24-25,41H,1-3,7-8,13-14,19,36H2,(H,37,39)(H,38,40)
InChIKeyFOSHGYWCMGXDDM-UHFFFAOYSA-N
XLogP6.34
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
CID 89176389
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
CID 89176381
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-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
CID 143819608
CID 143819608
4-amino-N-(4-methylcyclohexyl)-3-(trifluoromethyl)benzamide
CID 62153973
[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-amino-N-(3-methylcyclopentyl)-3-(trifluoromethyl)benzamide
CID 114540505
N-cyclopropyl-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 63374815
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
3-amino-N-[4-(cyclohexylcarbamoyl)phenyl]benzamide;hydrochloride
CID 119747179

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide (CID 89176356) is 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide is Nc1ccc(NC(=O)C(O)(Cc2cccc(-c3ccc(C(=O)NC4CC4)cc3)c2)C2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide?
The InChIKey is FOSHGYWCMGXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c33-32(34,35)27-18-26(15-16-28(27)36)38-30(40)31(41,24-7-2-1-3-8-24)19-20-5-4-6-23(17-20)21-9-11-22(12-10-21)29(39)37-25-13-14-25/h4-6,9-12,15-18,24-25,41H,1-3,7-8,13-14,19,36H2,(H,37,39)(H,38,40).
What are the key properties of 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide?
4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide has a molecular weight of 565.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 89176356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).