3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide

C23H30FN3O — CID 70645846

IUPAC3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H30FN3O/c1-23(2,3)19-13-18(14-21(15-19)27-10-8-25-9-11-27)22(28)26(4)16-17-6-5-7-20(24)12-17/h5-7,12-15,25H,8-11,16H2,1-4H3
InChIKeyQUILFPYFEMIFPO-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.81
Rot. Bonds4

About 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide

3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide (PubChem CID 70645846) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
PubChem CID70645846
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
SMILESCN(Cc1cccc(F)c1)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H30FN3O/c1-23(2,3)19-13-18(14-21(15-19)27-10-8-25-9-11-27)22(28)26(4)16-17-6-5-7-20(24)12-17/h5-7,12-15,25H,8-11,16H2,1-4H3
InChIKeyQUILFPYFEMIFPO-UHFFFAOYSA-N
XLogP3.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide (CID 70645846) is 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide is CN(Cc1cccc(F)c1)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide?
The InChIKey is QUILFPYFEMIFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-23(2,3)19-13-18(14-21(15-19)27-10-8-25-9-11-27)22(28)26(4)16-17-6-5-7-20(24)12-17/h5-7,12-15,25H,8-11,16H2,1-4H3.
What are the key properties of 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide?
3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide has a molecular weight of 383.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 70645846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).