N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H33F3N4O2 — CID 20773998

IUPACN-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H33F3N4O2/c1-2-20-39-34(44)32(26-8-4-3-5-9-26)42-23-21-41(22-24-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h2-19,32H,1,20-24H2,(H,39,44)(H,40,43)
InChIKeyKGJDBPVSGNLHTE-UHFFFAOYSA-N
MW598.67 g/mol
LogP6.79
Rot. Bonds9

About N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20773998) has the molecular formula C35H33F3N4O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20773998
Molecular FormulaC35H33F3N4O2
Molecular Weight598.67 g/mol
Exact Mass598.26
IUPAC NameN-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H33F3N4O2/c1-2-20-39-34(44)32(26-8-4-3-5-9-26)42-23-21-41(22-24-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h2-19,32H,1,20-24H2,(H,39,44)(H,40,43)
InChIKeyKGJDBPVSGNLHTE-UHFFFAOYSA-N
XLogP6.79
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58787312
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774040
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 20774049
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide
CID 20773969
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59128021
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20773998) is N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is C=CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KGJDBPVSGNLHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N4O2/c1-2-20-39-34(44)32(26-8-4-3-5-9-26)42-23-21-41(22-24-42)29-18-16-28(17-19-29)40-33(43)31-11-7-6-10-30(31)25-12-14-27(15-13-25)35(36,37)38/h2-19,32H,1,20-24H2,(H,39,44)(H,40,43).
What are the key properties of N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 598.67 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20773998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).