4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one

C16H16ClFN4O — CID 75374278

IUPAC4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3ccc(Cl)cn3)cc2F)CCN1
InChIInChI=1S/C16H16ClFN4O/c17-12-2-4-15(21-9-12)20-8-11-1-3-14(13(18)7-11)22-6-5-19-16(23)10-22/h1-4,7,9H,5-6,8,10H2,(H,19,23)(H,20,21)
InChIKeyDPLSSVVGDNMNBB-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.42
Rot. Bonds4

About 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one

4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one (PubChem CID 75374278) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one
PubChem CID75374278
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3ccc(Cl)cn3)cc2F)CCN1
InChIInChI=1S/C16H16ClFN4O/c17-12-2-4-15(21-9-12)20-8-11-1-3-14(13(18)7-11)22-6-5-19-16(23)10-22/h1-4,7,9H,5-6,8,10H2,(H,19,23)(H,20,21)
InChIKeyDPLSSVVGDNMNBB-UHFFFAOYSA-N
XLogP2.42
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one?
The IUPAC name of 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one (CID 75374278) is 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one is O=C1CN(c2ccc(CNc3ccc(Cl)cn3)cc2F)CCN1.
What is the InChIKey of 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one?
The InChIKey is DPLSSVVGDNMNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c17-12-2-4-15(21-9-12)20-8-11-1-3-14(13(18)7-11)22-6-5-19-16(23)10-22/h1-4,7,9H,5-6,8,10H2,(H,19,23)(H,20,21).
What are the key properties of 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one?
4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one has a molecular weight of 334.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(5-chloro-2-pyridinyl)amino]methyl]-2-fluorophenyl]piperazin-2-one is sourced from PubChem (CID 75374278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).