N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide

C38H39F3N2O2 — CID 58495912

IUPACN-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide
SMILESCCCCNC(=O)C(c1ccccc1)N1CCC(c2ccc(CC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H39F3N2O2/c1-2-3-23-42-37(45)36(31-9-5-4-6-10-31)43-24-21-29(22-25-43)28-15-13-27(14-16-28)26-35(44)34-12-8-7-11-33(34)30-17-19-32(20-18-30)38(39,40)41/h4-20,29,36H,2-3,21-26H2,1H3,(H,42,45)
InChIKeyWKGFNPMLSKSOTO-UHFFFAOYSA-N
MW612.74 g/mol
LogP8.63
Rot. Bonds11

About N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide

N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide (PubChem CID 58495912) has the molecular formula C38H39F3N2O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide
PubChem CID58495912
Molecular FormulaC38H39F3N2O2
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC NameN-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide
SMILESCCCCNC(=O)C(c1ccccc1)N1CCC(c2ccc(CC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C38H39F3N2O2/c1-2-3-23-42-37(45)36(31-9-5-4-6-10-31)43-24-21-29(22-25-43)28-15-13-27(14-16-28)26-35(44)34-12-8-7-11-33(34)30-17-19-32(20-18-30)38(39,40)41/h4-20,29,36H,2-3,21-26H2,1H3,(H,42,45)
InChIKeyWKGFNPMLSKSOTO-UHFFFAOYSA-N
XLogP8.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59128021
ethyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 20773908
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
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
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
methyl 1-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetyl]amino]cyclopentane-1-carboxylate
CID 59127985
2-methoxyethyl 2-[4-[4-[[2-[4-(2-fluorobutan-2-yl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]-2-phenylacetate
CID 142175363
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
(2R)-N-butyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 94825159

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide?
The IUPAC name of N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide (CID 58495912) is N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide is CCCCNC(=O)C(c1ccccc1)N1CCC(c2ccc(CC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide?
The InChIKey is WKGFNPMLSKSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N2O2/c1-2-3-23-42-37(45)36(31-9-5-4-6-10-31)43-24-21-29(22-25-43)28-15-13-27(14-16-28)26-35(44)34-12-8-7-11-33(34)30-17-19-32(20-18-30)38(39,40)41/h4-20,29,36H,2-3,21-26H2,1H3,(H,42,45).
What are the key properties of N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide?
N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide has a molecular weight of 612.74 g/mol, XLogP of 8.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[4-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]phenyl]piperidin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).