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

C28H36F3N3O3 — CID 129105187

IUPACN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O3/c29-28(30,31)37-25-8-4-7-24(19-25)34-15-9-23(10-16-34)26(36)32-14-11-27(21-35)12-17-33(18-13-27)20-22-5-2-1-3-6-22/h1-8,19,23,35H,9-18,20-21H2,(H,32,36)
InChIKeyQXPVVFSOHKFIPV-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.58
Rot. Bonds9

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

N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105187) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105187
Molecular FormulaC28H36F3N3O3
Molecular Weight519.61 g/mol
Exact Mass519.27
IUPAC NameN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C28H36F3N3O3/c29-28(30,31)37-25-8-4-7-24(19-25)34-15-9-23(10-16-34)26(36)32-14-11-27(21-35)12-17-33(18-13-27)20-22-5-2-1-3-6-22/h1-8,19,23,35H,9-18,20-21H2,(H,32,36)
InChIKeyQXPVVFSOHKFIPV-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105187) is N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is QXPVVFSOHKFIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c29-28(30,31)37-25-8-4-7-24(19-25)34-15-9-23(10-16-34)26(36)32-14-11-27(21-35)12-17-33(18-13-27)20-22-5-2-1-3-6-22/h1-8,19,23,35H,9-18,20-21H2,(H,32,36).
What are the key properties of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.58, 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-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).