N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C39H40F3N3O2 — CID 90744486

IUPACN-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C39H40F3N3O2/c1-2-30-13-15-34(16-14-30)29-45(37(46)22-19-31-17-20-35(21-18-31)39(40,41)42)36(27-32-9-5-3-6-10-32)38(47)44-25-23-43(24-26-44)28-33-11-7-4-8-12-33/h3-22,36H,2,23-29H2,1H3
InChIKeyYTOSGAWMMMIVTA-UHFFFAOYSA-N
MW639.76 g/mol
LogP7.27
Rot. Bonds11

About N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 90744486) has the molecular formula C39H40F3N3O2 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID90744486
Molecular FormulaC39H40F3N3O2
Molecular Weight639.76 g/mol
Exact Mass639.31
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C39H40F3N3O2/c1-2-30-13-15-34(16-14-30)29-45(37(46)22-19-31-17-20-35(21-18-31)39(40,41)42)36(27-32-9-5-3-6-10-32)38(47)44-25-23-43(24-26-44)28-33-11-7-4-8-12-33/h3-22,36H,2,23-29H2,1H3
InChIKeyYTOSGAWMMMIVTA-UHFFFAOYSA-N
XLogP7.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Z-160
CID 4988454
4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
Dpi-221
CID 9891642
N,N-diethyl-4-[(3-fluorophenyl)-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]benzamide
CID 57392492
9-Benzyl-4-cyclohexyl-1-(4-methylbenzoyl)-1,4,9-triazaspiro[5.5]undecane-3,5-dione
CID 127051043
4-Cyclohexyl-1-(4-methylbenzoyl)-1,4-diazaspiro[5.5]undecane-3,5-dione
CID 127052274
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
CID 6916035
4''-trifluoromethyl-biphenyl-2-carboxylic acid 4-[((S)-benzylcarbamoyl-phenyl-methyl)-carbamoyl]-benzylamide
CID 9917101
3,3-Diphenyl-1-[4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 9984406
1-[4-[(2,4-Dimethylphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10051194
3,3-Diphenyl-1-[4-[phenyl-[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 10098449
N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10302032

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YTOSGAWMMMIVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O2/c1-2-30-13-15-34(16-14-30)29-45(37(46)22-19-31-17-20-35(21-18-31)39(40,41)42)36(27-32-9-5-3-6-10-32)38(47)44-25-23-43(24-26-44)28-33-11-7-4-8-12-33/h3-22,36H,2,23-29H2,1H3.
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 639.76 g/mol, XLogP of 7.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 90744486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).