N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H37F3N4O2 — CID 20774040

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2cc(C)c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C36H37F3N4O2/c1-4-40-35(45)33(27-10-6-5-7-11-27)43-20-18-42(19-21-43)29-22-24(2)32(25(3)23-29)41-34(44)31-13-9-8-12-30(31)26-14-16-28(17-15-26)36(37,38)39/h5-17,22-23,33H,4,18-21H2,1-3H3,(H,40,45)(H,41,44)
InChIKeyVWEBULXDBWRDCB-UHFFFAOYSA-N
MW614.71 g/mol
LogP7.24
Rot. Bonds8

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 20774040) has the molecular formula C36H37F3N4O2 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID20774040
Molecular FormulaC36H37F3N4O2
Molecular Weight614.71 g/mol
Exact Mass614.29
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCNC(=O)C(c1ccccc1)N1CCN(c2cc(C)c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1
InChIInChI=1S/C36H37F3N4O2/c1-4-40-35(45)33(27-10-6-5-7-11-27)43-20-18-42(19-21-43)29-22-24(2)32(25(3)23-29)41-34(44)31-13-9-8-12-30(31)26-14-16-28(17-15-26)36(37,38)39/h5-17,22-23,33H,4,18-21H2,1-3H3,(H,40,45)(H,41,44)
InChIKeyVWEBULXDBWRDCB-UHFFFAOYSA-N
XLogP7.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-2-fluoro-6-[4-(trifluoromethyl)phenyl]benzamide
CID 20774049
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935
(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
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-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 20774040) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCNC(=O)C(c1ccccc1)N1CCN(c2cc(C)c(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C)c2)CC1.
What is the InChIKey of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VWEBULXDBWRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O2/c1-4-40-35(45)33(27-10-6-5-7-11-27)43-20-18-42(19-21-43)29-22-24(2)32(25(3)23-29)41-34(44)31-13-9-8-12-30(31)26-14-16-28(17-15-26)36(37,38)39/h5-17,22-23,33H,4,18-21H2,1-3H3,(H,40,45)(H,41,44).
What are the key properties of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 614.71 g/mol, XLogP of 7.24, 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]-2,6-dimethylphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20774040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).