ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate

C27H29FN2O3 — CID 89474397

IUPACethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H29FN2O3/c1-2-32-27(31)22-12-15-29-24(18-22)19-30-16-13-25(14-17-30)33-26(20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-12,15,18,25-26H,2,13-14,16-17,19H2,1H3
InChIKeyBTMQJDSJEXCIOU-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.17
Rot. Bonds8

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

ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89474397) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89474397
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Nameethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H29FN2O3/c1-2-32-27(31)22-12-15-29-24(18-22)19-30-16-13-25(14-17-30)33-26(20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-12,15,18,25-26H,2,13-14,16-17,19H2,1H3
InChIKeyBTMQJDSJEXCIOU-UHFFFAOYSA-N
XLogP5.17
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate (CID 89474397) is ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is BTMQJDSJEXCIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-2-32-27(31)22-12-15-29-24(18-22)19-30-16-13-25(14-17-30)33-26(20-6-4-3-5-7-20)21-8-10-23(28)11-9-21/h3-12,15,18,25-26H,2,13-14,16-17,19H2,1H3.
What are the key properties of ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89474397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).