N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide

C24H28F2N4O — CID 60508995

IUPACN-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)N(Cc1cccc(F)c1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C24H28F2N4O/c1-24(2,3)30(16-18-6-4-7-19(25)14-18)23(31)17-28-10-12-29(13-11-28)22-9-5-8-21(26)20(22)15-27/h4-9,14H,10-13,16-17H2,1-3H3
InChIKeyOURSGXSJGZVDMM-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.79
Rot. Bonds5

About N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide

N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 60508995) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID60508995
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)N(Cc1cccc(F)c1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C24H28F2N4O/c1-24(2,3)30(16-18-6-4-7-19(25)14-18)23(31)17-28-10-12-29(13-11-28)22-9-5-8-21(26)20(22)15-27/h4-9,14H,10-13,16-17H2,1-3H3
InChIKeyOURSGXSJGZVDMM-UHFFFAOYSA-N
XLogP3.79
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 60508995) is N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide is CC(C)(C)N(Cc1cccc(F)c1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is OURSGXSJGZVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-24(2,3)30(16-18-6-4-7-19(25)14-18)23(31)17-28-10-12-29(13-11-28)22-9-5-8-21(26)20(22)15-27/h4-9,14H,10-13,16-17H2,1-3H3.
What are the key properties of N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide?
N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 426.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 60508995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).