3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide

C36H37F3N4O3 — CID 143819686

IUPAC3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
SMILESC=C(c1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCCCC2)c1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C36H37F3N4O3/c1-25(42-17-19-43(20-18-42)33(44)27-10-4-2-5-11-27)28-12-8-9-26(21-28)23-35(46,30-13-6-3-7-14-30)34(45)41-31-16-15-29(24-40)32(22-31)36(37,38)39/h2,4-5,8-12,15-16,21-22,30,46H,1,3,6-7,13-14,17-20,23H2,(H,41,45)
InChIKeyQPTAGXUEVCNHBG-UHFFFAOYSA-N
MW630.71 g/mol
LogP6.50
Rot. Bonds8

About 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide

3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide (PubChem CID 143819686) has the molecular formula C36H37F3N4O3 and a molecular weight of 630.71 g/mol. Its IUPAC name is 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
PubChem CID143819686
Molecular FormulaC36H37F3N4O3
Molecular Weight630.71 g/mol
Exact Mass630.28
IUPAC Name3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
SMILESC=C(c1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCCCC2)c1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C36H37F3N4O3/c1-25(42-17-19-43(20-18-42)33(44)27-10-4-2-5-11-27)28-12-8-9-26(21-28)23-35(46,30-13-6-3-7-14-30)34(45)41-31-16-15-29(24-40)32(22-31)36(37,38)39/h2,4-5,8-12,15-16,21-22,30,46H,1,3,6-7,13-14,17-20,23H2,(H,41,45)
InChIKeyQPTAGXUEVCNHBG-UHFFFAOYSA-N
XLogP6.50
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
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-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
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
[[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-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-2-hydroxypropanamide
CID 89176338
2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide
CID 69077148
4-[3-[3-[4-amino-3-(trifluoromethyl)anilino]-2-cyclohexyl-2-hydroxy-3-oxopropyl]phenyl]-N-cyclopropylbenzamide
CID 89176356
N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-(4-methylsulfinylphenyl)phenyl]propanamide
CID 89176389

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide?
The IUPAC name of 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide (CID 143819686) is 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide.
What is the SMILES notation for 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide?
The canonical SMILES for 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide is C=C(c1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCCCC2)c1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide?
The InChIKey is QPTAGXUEVCNHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O3/c1-25(42-17-19-43(20-18-42)33(44)27-10-4-2-5-11-27)28-12-8-9-26(21-28)23-35(46,30-13-6-3-7-14-30)34(45)41-31-16-15-29(24-40)32(22-31)36(37,38)39/h2,4-5,8-12,15-16,21-22,30,46H,1,3,6-7,13-14,17-20,23H2,(H,41,45).
What are the key properties of 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide?
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide has a molecular weight of 630.71 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide is sourced from PubChem (CID 143819686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).