N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

C35H35F3N4O2 — CID 20774054

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O2/c1-3-39-34(44)32(26-7-5-4-6-8-26)42-21-19-41(20-22-42)29-16-14-28(15-17-29)40-33(43)30-18-9-24(2)23-31(30)25-10-12-27(13-11-25)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyGNEKPKBCUYUDRA-UHFFFAOYSA-N
MW600.69 g/mol
LogP6.93
Rot. Bonds8

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774054) has the molecular formula C35H35F3N4O2 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774054
Molecular FormulaC35H35F3N4O2
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C35H35F3N4O2/c1-3-39-34(44)32(26-7-5-4-6-8-26)42-21-19-41(20-22-42)29-16-14-28(15-17-29)40-33(43)30-18-9-24(2)23-31(30)25-10-12-27(13-11-25)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyGNEKPKBCUYUDRA-UHFFFAOYSA-N
XLogP6.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-methyl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10277567
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
(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-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
2-[4-[cyclopropyl(difluoro)methyl]phenyl]-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-N-methylbenzamide
CID 162552558
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774054) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccc(C)cc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GNEKPKBCUYUDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O2/c1-3-39-34(44)32(26-7-5-4-6-8-26)42-21-19-41(20-22-42)29-16-14-28(15-17-29)40-33(43)30-18-9-24(2)23-31(30)25-10-12-27(13-11-25)35(36,37)38/h4-18,23,32H,3,19-22H2,1-2H3,(H,39,44)(H,40,43).
What are the key properties of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 600.69 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).