ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate

C26H28FN3O2 — CID 89474498

IUPACethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O2/c1-2-32-26(31)24-22(9-6-14-28-24)19-29-15-17-30(18-16-29)25(20-7-4-3-5-8-20)21-10-12-23(27)13-11-21/h3-14,25H,2,15-19H2,1H3
InChIKeyIMDQEGAQSMYMQJ-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.30
Rot. Bonds7

About ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate

ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 89474498) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID89474498
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Nameethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O2/c1-2-32-26(31)24-22(9-6-14-28-24)19-29-15-17-30(18-16-29)25(20-7-4-3-5-8-20)21-10-12-23(27)13-11-21/h3-14,25H,2,15-19H2,1H3
InChIKeyIMDQEGAQSMYMQJ-UHFFFAOYSA-N
XLogP4.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate (CID 89474498) is ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is IMDQEGAQSMYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-2-32-26(31)24-22(9-6-14-28-24)19-29-15-17-30(18-16-29)25(20-7-4-3-5-8-20)21-10-12-23(27)13-11-21/h3-14,25H,2,15-19H2,1H3.
What are the key properties of ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 89474498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).