4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide

C28H30FN3O — CID 110082403

IUPAC4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C28H30FN3O/c1-2-15-31-27(33)28(13-18-32(19-14-28)21-23-11-16-30-17-12-23)20-22-7-9-24(10-8-22)25-5-3-4-6-26(25)29/h2-12,16-17H,1,13-15,18-21H2,(H,31,33)
InChIKeyQMFFOKYAEOJLFP-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.01
Rot. Bonds8

About 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide

4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 110082403) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
PubChem CID110082403
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC Name4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
SMILESC=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C28H30FN3O/c1-2-15-31-27(33)28(13-18-32(19-14-28)21-23-11-16-30-17-12-23)20-22-7-9-24(10-8-22)25-5-3-4-6-26(25)29/h2-12,16-17H,1,13-15,18-21H2,(H,31,33)
InChIKeyQMFFOKYAEOJLFP-UHFFFAOYSA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083793
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083896
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084020
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083794
1-(cyclopropylmethyl)-4-[(4-phenylphenyl)methyl]-N-prop-2-enylpiperidine-4-carboxamide
CID 110083847
1-benzyl-N-methyl-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083413
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231726
1-(cyclopropanecarbonyl)-4-[[4-(2-fluorophenyl)phenyl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 110082405
1-benzyl-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 129460090
N-methyl-1-(pyridin-4-ylmethyl)-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083487
4-[[4-(2-fluorophenyl)phenyl]methyl]-N-methyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 92620773

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide (CID 110082403) is 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide is C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
The InChIKey is QMFFOKYAEOJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-2-15-31-27(33)28(13-18-32(19-14-28)21-23-11-16-30-17-12-23)20-22-7-9-24(10-8-22)25-5-3-4-6-26(25)29/h2-12,16-17H,1,13-15,18-21H2,(H,31,33).
What are the key properties of 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide?
4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)phenyl]methyl]-N-prop-2-enyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 110082403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).