6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

C26H27ClFN3O2 — CID 87459262

IUPAC6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O2/c1-2-33-24-15-18(3-9-23(24)19-4-7-21(28)8-5-19)17-31-13-11-22(12-14-31)30-26(32)20-6-10-25(27)29-16-20/h3-10,15-16,22H,2,11-14,17H2,1H3,(H,30,32)
InChIKeyJWJYFEYUCPDQLF-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.33
Rot. Bonds7

About 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 87459262) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID87459262
Molecular FormulaC26H27ClFN3O2
Molecular Weight467.97 g/mol
Exact Mass467.18
IUPAC Name6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H27ClFN3O2/c1-2-33-24-15-18(3-9-23(24)19-4-7-21(28)8-5-19)17-31-13-11-22(12-14-31)30-26(32)20-6-10-25(27)29-16-20/h3-10,15-16,22H,2,11-14,17H2,1H3,(H,30,32)
InChIKeyJWJYFEYUCPDQLF-UHFFFAOYSA-N
XLogP5.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,4-dichlorophenyl)ethoxy]-1-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzene-1,3-dicarboxamide
CID 10052619
3-Oxybenzamide 29
CID 22052347
4-chloro-3-[2-(4-chlorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052361
3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052368
3-[2-(4-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052371
3-[2-(5-chloropyridin-2-yl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052373
4-cyano-3-[2-(2,4-dichlorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052485
4-chloro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052493
3-Oxybenzamide 36
CID 23396194
3-[2-(2,4-dichlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396199
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methyl-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396230
3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396254

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 87459262) is 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is JWJYFEYUCPDQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-2-33-24-15-18(3-9-23(24)19-4-7-21(28)8-5-19)17-31-13-11-22(12-14-31)30-26(32)20-6-10-25(27)29-16-20/h3-10,15-16,22H,2,11-14,17H2,1H3,(H,30,32).
What are the key properties of 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 467.97 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[[3-ethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87459262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).