N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

C28H36F3N3O3 — CID 129105246

IUPACN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1CO)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H36F3N3O3/c29-28(30,31)37-26-8-6-25(7-9-26)34-16-12-23(13-17-34)27(36)32-14-10-22-11-15-33(19-24(22)20-35)18-21-4-2-1-3-5-21/h1-9,22-24,35H,10-20H2,(H,32,36)
InChIKeyOAVUXVQZIJQONH-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.44
Rot. Bonds9

About N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide

N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105246) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105246
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC NameN-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1CO)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C28H36F3N3O3/c29-28(30,31)37-26-8-6-25(7-9-26)34-16-12-23(13-17-34)27(36)32-14-10-22-11-15-33(19-24(22)20-35)18-21-4-2-1-3-5-21/h1-9,22-24,35H,10-20H2,(H,32,36)
InChIKeyOAVUXVQZIJQONH-UHFFFAOYSA-N
XLogP4.44
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Succinamide peptidomimetic, 14
CID 11261516
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
3-(hydroxymethyl)-N-(4-(trifluoromethoxy)phenyl)piperidine-1-carboxamide
CID 24748327
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(4-ethoxy-phenyl)-amide]
CID 651743
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 90654718
1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-phenylpiperidine-4-carboxamide
CID 122194676
(4aS,8R,8aS)-2-benzyl-N-(4-methoxyphenyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 24747376
(5SR,6RS)-8-benzyl-6-hydroxy-2-(4-trifluoromethoxy-phenyl)-2,8-diaza-spiro[4.5]decan-1-one
CID 56602659
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105179
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129105181
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105187
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105231

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105246) is N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1CO)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is OAVUXVQZIJQONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c29-28(30,31)37-26-8-6-25(7-9-26)34-16-12-23(13-17-34)27(36)32-14-10-22-11-15-33(19-24(22)20-35)18-21-4-2-1-3-5-21/h1-9,22-24,35H,10-20H2,(H,32,36).
What are the key properties of N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).