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

C27H34F3N3O2 — CID 129105277

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)35-25-8-4-7-24(19-25)33-17-12-23(13-18-33)26(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,23H,9-18,20H2,(H,31,34)
InChIKeyXAONVLSEMXSGTB-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.22
Rot. Bonds8

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105277) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105277
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H34F3N3O2/c28-27(29,30)35-25-8-4-7-24(19-25)33-17-12-23(13-18-33)26(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,23H,9-18,20H2,(H,31,34)
InChIKeyXAONVLSEMXSGTB-UHFFFAOYSA-N
XLogP5.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105277) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is XAONVLSEMXSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O2/c28-27(29,30)35-25-8-4-7-24(19-25)33-17-12-23(13-18-33)26(34)31-14-9-21-10-15-32(16-11-21)20-22-5-2-1-3-6-22/h1-8,19,21,23H,9-18,20H2,(H,31,34).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).