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

C28H35F4N3O3 — CID 129105231

IUPACN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C28H35F4N3O3/c29-24-18-23(6-7-25(24)38-28(30,31)32)35-14-8-22(9-15-35)26(37)33-13-10-27(20-36)11-16-34(17-12-27)19-21-4-2-1-3-5-21/h1-7,18,22,36H,8-17,19-20H2,(H,33,37)
InChIKeyMYDUPGIZSINEKX-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.72
Rot. Bonds9

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

N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (PubChem CID 129105231) has the molecular formula C28H35F4N3O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
PubChem CID129105231
Molecular FormulaC28H35F4N3O3
Molecular Weight537.60 g/mol
Exact Mass537.26
IUPAC NameN-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
SMILESO=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C28H35F4N3O3/c29-24-18-23(6-7-25(24)38-28(30,31)32)35-14-8-22(9-15-35)26(37)33-13-10-27(20-36)11-16-34(17-12-27)19-21-4-2-1-3-5-21/h1-7,18,22,36H,8-17,19-20H2,(H,33,37)
InChIKeyMYDUPGIZSINEKX-UHFFFAOYSA-N
XLogP4.72
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide (CID 129105231) is N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is O=C(NCCC1(CO)CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
The InChIKey is MYDUPGIZSINEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N3O3/c29-24-18-23(6-7-25(24)38-28(30,31)32)35-14-8-22(9-15-35)26(37)33-13-10-27(20-36)11-16-34(17-12-27)19-21-4-2-1-3-5-21/h1-7,18,22,36H,8-17,19-20H2,(H,33,37).
What are the key properties of N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide?
N-[2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl]-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.72, 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-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 129105231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).