3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

C24H26FN5O — CID 46231552

IUPAC3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN5O/c1-18(17-29-12-14-30(15-13-29)24-26-10-3-11-27-24)28-23(31)21-5-2-4-20(16-21)19-6-8-22(25)9-7-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,31)
InChIKeyWPNFFQAYFPWCSA-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 46231552) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID46231552
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN5O/c1-18(17-29-12-14-30(15-13-29)24-26-10-3-11-27-24)28-23(31)21-5-2-4-20(16-21)19-6-8-22(25)9-7-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,31)
InChIKeyWPNFFQAYFPWCSA-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 46231552) is 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is WPNFFQAYFPWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-18(17-29-12-14-30(15-13-29)24-26-10-3-11-27-24)28-23(31)21-5-2-4-20(16-21)19-6-8-22(25)9-7-19/h2-11,16,18H,12-15,17H2,1H3,(H,28,31).
What are the key properties of 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 419.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 46231552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).