benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate

C23H23FN4O2 — CID 10669059

IUPACbenzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H23FN4O2/c24-20-16-19(26-23(29)30-17-18-6-2-1-3-7-18)9-10-21(20)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h1-11,16H,12-15,17H2,(H,26,29)
InChIKeyPRVKPEHUBMLXNR-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.30
Rot. Bonds5

About benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate (PubChem CID 10669059) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate
PubChem CID10669059
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namebenzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H23FN4O2/c24-20-16-19(26-23(29)30-17-18-6-2-1-3-7-18)9-10-21(20)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h1-11,16H,12-15,17H2,(H,26,29)
InChIKeyPRVKPEHUBMLXNR-UHFFFAOYSA-N
XLogP4.30
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate (CID 10669059) is benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate is O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is PRVKPEHUBMLXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c24-20-16-19(26-23(29)30-17-18-6-2-1-3-7-18)9-10-21(20)27-12-14-28(15-13-27)22-8-4-5-11-25-22/h1-11,16H,12-15,17H2,(H,26,29).
What are the key properties of benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 406.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 10669059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).