3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide

C20H25FN4O — CID 70645866

IUPAC3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(F)cn2)cc(N2CCNCC2)c1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)15-10-14(11-17(12-15)25-8-6-22-7-9-25)19(26)24-18-5-4-16(21)13-23-18/h4-5,10-13,22H,6-9H2,1-3H3,(H,23,24,26)
InChIKeyDDMDQLZENTUZKF-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.18
Rot. Bonds3

About 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide

3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide (PubChem CID 70645866) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
PubChem CID70645866
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(F)cn2)cc(N2CCNCC2)c1
InChIInChI=1S/C20H25FN4O/c1-20(2,3)15-10-14(11-17(12-15)25-8-6-22-7-9-25)19(26)24-18-5-4-16(21)13-23-18/h4-5,10-13,22H,6-9H2,1-3H3,(H,23,24,26)
InChIKeyDDMDQLZENTUZKF-UHFFFAOYSA-N
XLogP3.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide (CID 70645866) is 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide is CC(C)(C)c1cc(C(=O)Nc2ccc(F)cn2)cc(N2CCNCC2)c1.
What is the InChIKey of 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide?
The InChIKey is DDMDQLZENTUZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-20(2,3)15-10-14(11-17(12-15)25-8-6-22-7-9-25)19(26)24-18-5-4-16(21)13-23-18/h4-5,10-13,22H,6-9H2,1-3H3,(H,23,24,26).
What are the key properties of 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide?
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide has a molecular weight of 356.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 70645866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).