N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide

C36H41F3N6O5 — CID 68841040

IUPACN-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)NCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H41F3N6O5/c1-24(46)40-22-33(47)45-19-17-44(18-20-45)23-25-7-13-29(14-8-25)41-34(48)27-11-9-26(10-12-27)31-21-30(15-16-32(31)50-36(37,38)39)43-35(49)42-28-5-3-2-4-6-28/h7-16,21,28H,2-6,17-20,22-23H2,1H3,(H,40,46)(H,41,48)(H2,42,43,49)
InChIKeyHQPLUQLILPYICP-UHFFFAOYSA-N
MW694.76 g/mol
LogP5.74
Rot. Bonds10

About N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide

N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide (PubChem CID 68841040) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
PubChem CID68841040
Molecular FormulaC36H41F3N6O5
Molecular Weight694.76 g/mol
Exact Mass694.31
IUPAC NameN-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)NCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C36H41F3N6O5/c1-24(46)40-22-33(47)45-19-17-44(18-20-45)23-25-7-13-29(14-8-25)41-34(48)27-11-9-26(10-12-27)31-21-30(15-16-32(31)50-36(37,38)39)43-35(49)42-28-5-3-2-4-6-28/h7-16,21,28H,2-6,17-20,22-23H2,1H3,(H,40,46)(H,41,48)(H2,42,43,49)
InChIKeyHQPLUQLILPYICP-UHFFFAOYSA-N
XLogP5.74
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide (CID 68841040) is N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide is CC(=O)NCC(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(NC(=O)NC5CCCCC5)ccc4OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is HQPLUQLILPYICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-24(46)40-22-33(47)45-19-17-44(18-20-45)23-25-7-13-29(14-8-25)41-34(48)27-11-9-26(10-12-27)31-21-30(15-16-32(31)50-36(37,38)39)43-35(49)42-28-5-3-2-4-6-28/h7-16,21,28H,2-6,17-20,22-23H2,1H3,(H,40,46)(H,41,48)(H2,42,43,49).
What are the key properties of N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide?
N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 694.76 g/mol, XLogP of 5.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-acetamidoacetyl)piperazin-1-yl]methyl]phenyl]-4-[5-(cyclohexylcarbamoylamino)-2-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 68841040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).