4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide

C26H29FN4O2 — CID 169272025

IUPAC4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C26H29FN4O2/c1-2-9-29-26(33)20-4-6-22(7-5-20)31-12-10-30(11-13-31)18-19-3-8-24(25(27)14-19)21-15-23(32)17-28-16-21/h3-8,14-17,32H,2,9-13,18H2,1H3,(H,29,33)
InChIKeyMCIYBSBEGRGHNQ-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.06
Rot. Bonds7

About 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169272025) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
PubChem CID169272025
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C26H29FN4O2/c1-2-9-29-26(33)20-4-6-22(7-5-20)31-12-10-30(11-13-31)18-19-3-8-24(25(27)14-19)21-15-23(32)17-28-16-21/h3-8,14-17,32H,2,9-13,18H2,1H3,(H,29,33)
InChIKeyMCIYBSBEGRGHNQ-UHFFFAOYSA-N
XLogP4.06
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide (CID 169272025) is 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(Cc3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
The InChIKey is MCIYBSBEGRGHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-2-9-29-26(33)20-4-6-22(7-5-20)31-12-10-30(11-13-31)18-19-3-8-24(25(27)14-19)21-15-23(32)17-28-16-21/h3-8,14-17,32H,2,9-13,18H2,1H3,(H,29,33).
What are the key properties of 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide?
4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 448.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-fluoro-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).