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

C37H39F3N4O2 — CID 59128021

IUPACN-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCNC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C37H39F3N4O2/c1-43(2)25-22-41-36(46)34(29-8-4-3-5-9-29)44-23-20-27(21-24-44)26-14-18-31(19-15-26)42-35(45)33-11-7-6-10-32(33)28-12-16-30(17-13-28)37(38,39)40/h3-19,27,34H,20-25H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyLHJHHZUOKJIXCE-UHFFFAOYSA-N
MW628.74 g/mol
LogP7.22
Rot. Bonds10

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

N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 59128021) has the molecular formula C37H39F3N4O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID59128021
Molecular FormulaC37H39F3N4O2
Molecular Weight628.74 g/mol
Exact Mass628.30
IUPAC NameN-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C)CCNC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C37H39F3N4O2/c1-43(2)25-22-41-36(46)34(29-8-4-3-5-9-29)44-23-20-27(21-24-44)26-14-18-31(19-15-26)42-35(45)33-11-7-6-10-32(33)28-12-16-30(17-13-28)37(38,39)40/h3-19,27,34H,20-25H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyLHJHHZUOKJIXCE-UHFFFAOYSA-N
XLogP7.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
methyl 2-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]propanoate
CID 59127949
(2-methoxy-2-oxoethyl) 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 59127916
methyl 1-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 59127985
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide
CID 58495912
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
CID 142175363
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 59128021) is N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CN(C)CCNC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LHJHHZUOKJIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O2/c1-43(2)25-22-41-36(46)34(29-8-4-3-5-9-29)44-23-20-27(21-24-44)26-14-18-31(19-15-26)42-35(45)33-11-7-6-10-32(33)28-12-16-30(17-13-28)37(38,39)40/h3-19,27,34H,20-25H2,1-2H3,(H,41,46)(H,42,45).
What are the key properties of N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 628.74 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59128021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).