3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

C22H22FN5O — CID 46053697

IUPAC3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)nc1)c1cccc(F)c1
InChIInChI=1S/C22H22FN5O/c23-19-3-1-2-18(14-19)22(29)26-20-4-5-21(25-15-20)28-12-10-27(11-13-28)16-17-6-8-24-9-7-17/h1-9,14-15H,10-13,16H2,(H,26,29)
InChIKeyHXYRHUGGTNRNGD-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.19
Rot. Bonds5

About 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide

3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053697) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID46053697
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)nc1)c1cccc(F)c1
InChIInChI=1S/C22H22FN5O/c23-19-3-1-2-18(14-19)22(29)26-20-4-5-21(25-15-20)28-12-10-27(11-13-28)16-17-6-8-24-9-7-17/h1-9,14-15H,10-13,16H2,(H,26,29)
InChIKeyHXYRHUGGTNRNGD-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 46053697) is 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccncc3)CC2)nc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is HXYRHUGGTNRNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-19-3-1-2-18(14-19)22(29)26-20-4-5-21(25-15-20)28-12-10-27(11-13-28)16-17-6-8-24-9-7-17/h1-9,14-15H,10-13,16H2,(H,26,29).
What are the key properties of 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide?
3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).