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

C27H33F4N3O2 — CID 129105432

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)cc2F)CC1
InChIInChI=1S/C27H33F4N3O2/c28-24-18-23(36-27(29,30)31)6-7-25(24)34-16-11-22(12-17-34)26(35)32-13-8-20-9-14-33(15-10-20)19-21-4-2-1-3-5-21/h1-7,18,20,22H,8-17,19H2,(H,32,35)
InChIKeyRAGXSQOYSGTDTJ-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.36
Rot. Bonds8

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105432) has the molecular formula C27H33F4N3O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105432
Molecular FormulaC27H33F4N3O2
Molecular Weight507.57 g/mol
Exact Mass507.25
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)cc2F)CC1
InChIInChI=1S/C27H33F4N3O2/c28-24-18-23(36-27(29,30)31)6-7-25(24)34-16-11-22(12-17-34)26(35)32-13-8-20-9-14-33(15-10-20)19-21-4-2-1-3-5-21/h1-7,18,20,22H,8-17,19H2,(H,32,35)
InChIKeyRAGXSQOYSGTDTJ-UHFFFAOYSA-N
XLogP5.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.36
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-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105432) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)cc2F)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is RAGXSQOYSGTDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O2/c28-24-18-23(36-27(29,30)31)6-7-25(24)34-16-11-22(12-17-34)26(35)32-13-8-20-9-14-33(15-10-20)19-21-4-2-1-3-5-21/h1-7,18,20,22H,8-17,19H2,(H,32,35).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 5.36, 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-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).