N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide

C26H26N2O2 — CID 26329221

IUPACN-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1)c1ccco1
InChIInChI=1S/C26H26N2O2/c29-26(25-13-7-17-30-25)27-18-22-10-6-16-28(19-22)20-24-12-5-4-11-23(24)15-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,22H,6,10,16,18-20H2,(H,27,29)/t22-/m0/s1
InChIKeyJJPZNXCKGAYQCE-QFIPXVFZSA-N
MW398.51 g/mol
LogP4.32
Rot. Bonds5

About N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide

N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide (PubChem CID 26329221) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
PubChem CID26329221
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1)c1ccco1
InChIInChI=1S/C26H26N2O2/c29-26(25-13-7-17-30-25)27-18-22-10-6-16-28(19-22)20-24-12-5-4-11-23(24)15-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,22H,6,10,16,18-20H2,(H,27,29)/t22-/m0/s1
InChIKeyJJPZNXCKGAYQCE-QFIPXVFZSA-N
XLogP4.32
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 45239979
N-[[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 25450902
N-[[1-[(1,4-dimethylpyrazol-3-yl)methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 166256117
N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 45199299
N-[[(3S)-1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 97282357
(3R)-3-[(dimethylsulfamoylamino)methyl]-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidine
CID 42095534
N-[[(3R)-1-[[2-(furan-2-yl)phenyl]methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42355837
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
CID 77092347
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide (CID 26329221) is N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide is O=C(NC[C@@H]1CCCN(Cc2ccccc2C#Cc2ccccc2)C1)c1ccco1.
What is the InChIKey of N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The InChIKey is JJPZNXCKGAYQCE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26(25-13-7-17-30-25)27-18-22-10-6-16-28(19-22)20-24-12-5-4-11-23(24)15-14-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,22H,6,10,16,18-20H2,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide?
N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[[2-(2-phenylethynyl)phenyl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 26329221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).