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

C27H35F2N3O2 — CID 129105284

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H35F2N3O2/c28-27(29)34-25-8-6-24(7-9-25)32-18-13-23(14-19-32)26(33)30-15-10-21-11-16-31(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,23,27H,10-20H2,(H,30,33)
InChIKeyHMRFKVSVGRLNIN-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.92
Rot. Bonds9

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105284) has the molecular formula C27H35F2N3O2 and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105284
Molecular FormulaC27H35F2N3O2
Molecular Weight471.59 g/mol
Exact Mass471.27
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H35F2N3O2/c28-27(29)34-25-8-6-24(7-9-25)32-18-13-23(14-19-32)26(33)30-15-10-21-11-16-31(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,23,27H,10-20H2,(H,30,33)
InChIKeyHMRFKVSVGRLNIN-UHFFFAOYSA-N
XLogP4.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105284) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is HMRFKVSVGRLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N3O2/c28-27(29)34-25-8-6-24(7-9-25)32-18-13-23(14-19-32)26(33)30-15-10-21-11-16-31(17-12-21)20-22-4-2-1-3-5-22/h1-9,21,23,27H,10-20H2,(H,30,33).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.92, 9 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-[4-(difluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).