ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

C27H28ClFN2O3 — CID 89474606

IUPACethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1
InChIInChI=1S/C27H28ClFN2O3/c1-2-33-27(32)25-9-5-6-21(30-25)18-31-16-14-22(15-17-31)34-26(19-10-12-20(28)13-11-19)23-7-3-4-8-24(23)29/h3-13,22,26H,2,14-18H2,1H3
InChIKeyFSABTIHSPVRDDG-UHFFFAOYSA-N
MW482.98 g/mol
LogP5.82
Rot. Bonds8

About ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate

ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 89474606) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID89474606
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Nameethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1
InChIInChI=1S/C27H28ClFN2O3/c1-2-33-27(32)25-9-5-6-21(30-25)18-31-16-14-22(15-17-31)34-26(19-10-12-20(28)13-11-19)23-7-3-4-8-24(23)29/h3-13,22,26H,2,14-18H2,1H3
InChIKeyFSABTIHSPVRDDG-UHFFFAOYSA-N
XLogP5.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 89474606) is ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CN2CCC(OC(c3ccc(Cl)cc3)c3ccccc3F)CC2)n1.
What is the InChIKey of ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is FSABTIHSPVRDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-2-33-27(32)25-9-5-6-21(30-25)18-31-16-14-22(15-17-31)34-26(19-10-12-20(28)13-11-19)23-7-3-4-8-24(23)29/h3-13,22,26H,2,14-18H2,1H3.
What are the key properties of ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate?
ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 482.98 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(4-chlorophenyl)-(2-fluorophenyl)methoxy]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).