5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide

C22H24F3N5O4 — CID 30872112

IUPAC5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(NC(=O)CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc(C(N)=O)c1
InChIInChI=1S/C22H24F3N5O4/c23-22(24,25)34-18-3-1-14(2-4-18)12-29-5-7-30(8-6-29)13-19(31)28-17-10-15(20(26)32)9-16(11-17)21(27)33/h1-4,9-11H,5-8,12-13H2,(H2,26,32)(H2,27,33)(H,28,31)
InChIKeyLMUDBYJYASZPAB-UHFFFAOYSA-N
MW479.46 g/mol
LogP1.54
Rot. Bonds8

About 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide

5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide (PubChem CID 30872112) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide
PubChem CID30872112
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(NC(=O)CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc(C(N)=O)c1
InChIInChI=1S/C22H24F3N5O4/c23-22(24,25)34-18-3-1-14(2-4-18)12-29-5-7-30(8-6-29)13-19(31)28-17-10-15(20(26)32)9-16(11-17)21(27)33/h1-4,9-11H,5-8,12-13H2,(H2,26,32)(H2,27,33)(H,28,31)
InChIKeyLMUDBYJYASZPAB-UHFFFAOYSA-N
XLogP1.54
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
N-(2-methylpropyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35160115
N-[(4-fluorophenyl)methyl]-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 29164830
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31129600
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide (CID 30872112) is 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide is NC(=O)c1cc(NC(=O)CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc(C(N)=O)c1.
What is the InChIKey of 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is LMUDBYJYASZPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c23-22(24,25)34-18-3-1-14(2-4-18)12-29-5-7-30(8-6-29)13-19(31)28-17-10-15(20(26)32)9-16(11-17)21(27)33/h1-4,9-11H,5-8,12-13H2,(H2,26,32)(H2,27,33)(H,28,31).
What are the key properties of 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide?
5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 479.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 30872112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).