(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide

C26H32FN3O2 — CID 42522718

IUPAC(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1
InChIInChI=1S/C26H32FN3O2/c27-25-6-2-1-4-23(25)19-29-15-11-22(12-16-29)18-30(20-24-5-3-17-32-24)26(31)8-7-21-9-13-28-14-10-21/h1-2,4,6-10,13-14,22,24H,3,5,11-12,15-20H2/b8-7+/t24-/m0/s1
InChIKeySIJBZAJQKQYWMC-UROCCOEBSA-N
MW437.56 g/mol
LogP4.15
Rot. Bonds8

About (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 42522718) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID42522718
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1
InChIInChI=1S/C26H32FN3O2/c27-25-6-2-1-4-23(25)19-29-15-11-22(12-16-29)18-30(20-24-5-3-17-32-24)26(31)8-7-21-9-13-28-14-10-21/h1-2,4,6-10,13-14,22,24H,3,5,11-12,15-20H2/b8-7+/t24-/m0/s1
InChIKeySIJBZAJQKQYWMC-UROCCOEBSA-N
XLogP4.15
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 72880001
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
CID 45171410
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 97280461
1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 45236449
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45189592
2-(3-fluorophenyl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 45216465
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45208136
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
CID 26324074
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 97273079
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26412098
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
CID 26407799

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide (CID 42522718) is (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide is O=C(/C=C/c1ccncc1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1.
What is the InChIKey of (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is SIJBZAJQKQYWMC-UROCCOEBSA-N. The full InChI is InChI=1S/C26H32FN3O2/c27-25-6-2-1-4-23(25)19-29-15-11-22(12-16-29)18-30(20-24-5-3-17-32-24)26(31)8-7-21-9-13-28-14-10-21/h1-2,4,6-10,13-14,22,24H,3,5,11-12,15-20H2/b8-7+/t24-/m0/s1.
What are the key properties of (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 437.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 42522718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).