N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C44H48F3N5O5S — CID 67324765

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1
InChIInChI=1S/C44H48F3N5O5S/c1-33(53)49-26-28-50(29-27-49)39-17-10-37(11-18-39)32-52(42(54)21-14-34-8-15-38(16-9-34)44(45,46)47)41(30-35-6-4-3-5-7-35)43(55)51-24-22-48(23-25-51)31-36-12-19-40(20-13-36)58(2,56)57/h3-21,41H,22-32H2,1-2H3
InChIKeyCQEIFDAJJHZRKP-UHFFFAOYSA-N
MW815.96 g/mol
LogP5.78
Rot. Bonds12

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 67324765) has the molecular formula C44H48F3N5O5S and a molecular weight of 815.96 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID67324765
Molecular FormulaC44H48F3N5O5S
Molecular Weight815.96 g/mol
Exact Mass815.33
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1
InChIInChI=1S/C44H48F3N5O5S/c1-33(53)49-26-28-50(29-27-49)39-17-10-37(11-18-39)32-52(42(54)21-14-34-8-15-38(16-9-34)44(45,46)47)41(30-35-6-4-3-5-7-35)43(55)51-24-22-48(23-25-51)31-36-12-19-40(20-13-36)58(2,56)57/h3-21,41H,22-32H2,1-2H3
InChIKeyCQEIFDAJJHZRKP-UHFFFAOYSA-N
XLogP5.78
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.96
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 53303422
(E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 53303021
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[(2S)-1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 141390280
N-benzyl-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91142852
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 67384914
N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 90744486
3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67323877
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 67323284
methyl 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 67384535
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-butylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808294
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[1-[4-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
CID 67323767
(E)-N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]-N-[(4-pentylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59808315

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 67324765) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CQEIFDAJJHZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N5O5S/c1-33(53)49-26-28-50(29-27-49)39-17-10-37(11-18-39)32-52(42(54)21-14-34-8-15-38(16-9-34)44(45,46)47)41(30-35-6-4-3-5-7-35)43(55)51-24-22-48(23-25-51)31-36-12-19-40(20-13-36)58(2,56)57/h3-21,41H,22-32H2,1-2H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 815.96 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67324765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).