benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate

C25H27FN4O2 — CID 3242494

IUPACbenzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1
InChIInChI=1S/C25H27FN4O2/c26-22-10-4-5-11-23(22)29-13-15-30(16-14-29)24(21-9-6-12-27-17-21)18-28-25(31)32-19-20-7-2-1-3-8-20/h1-12,17,24H,13-16,18-19H2,(H,28,31)
InChIKeyLHDGDJYQPUPVRR-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.01
Rot. Bonds7

About benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate

benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate (PubChem CID 3242494) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
PubChem CID3242494
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Namebenzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
SMILESO=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1
InChIInChI=1S/C25H27FN4O2/c26-22-10-4-5-11-23(22)29-13-15-30(16-14-29)24(21-9-6-12-27-17-21)18-28-25(31)32-19-20-7-2-1-3-8-20/h1-12,17,24H,13-16,18-19H2,(H,28,31)
InChIKeyLHDGDJYQPUPVRR-UHFFFAOYSA-N
XLogP4.01
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate (CID 3242494) is benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate is O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate?
The InChIKey is LHDGDJYQPUPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-22-10-4-5-11-23(22)29-13-15-30(16-14-29)24(21-9-6-12-27-17-21)18-28-25(31)32-19-20-7-2-1-3-8-20/h1-12,17,24H,13-16,18-19H2,(H,28,31).
What are the key properties of benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate?
benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate has a molecular weight of 434.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 3242494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).