N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide

C31H35F3N4O5 — CID 44532138

IUPACN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H35F3N4O5/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-5-9-24(10-6-22)36-30(40)23-7-11-25(12-8-23)43-31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyIPDVXKSFMATBHF-UHFFFAOYSA-N
MW600.64 g/mol
LogP5.19
Rot. Bonds12

About N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide

N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide (PubChem CID 44532138) has the molecular formula C31H35F3N4O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
PubChem CID44532138
Molecular FormulaC31H35F3N4O5
Molecular Weight600.64 g/mol
Exact Mass600.26
IUPAC NameN-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)CC2)c(OC)c1
InChIInChI=1S/C31H35F3N4O5/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-5-9-24(10-6-22)36-30(40)23-7-11-25(12-8-23)43-31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40)
InChIKeyIPDVXKSFMATBHF-UHFFFAOYSA-N
XLogP5.19
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzamide
CID 53326601
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzamide
CID 44590341
N-(2,4-dimethoxyphenyl)-N-[1-(2-fluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 44590445
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]benzamide;hydrochloride
CID 44532105
[4-(3-carbamoylphenyl)-3-methoxyphenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
CID 90467323
2,4-dimethoxy-N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]benzamide
CID 3161744
N-{1-[(2,6-Dimethoxy-phenylcarbamoyl)-methyl]-piperidin-4-yl}-3-fluoro-benzamide
CID 3220943
N-{[(2,4-Dimethoxyphenyl)carbamoyl]methyl}-2-(3-methyl-1-oxo-1,2-dihydroisoquinolin-2-YL)acetamide
CID 4571281
2,4-diethoxy-N-[4-(morpholin-4-ylcarbonyl)phenyl]benzamide
CID 6469687
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-morpholinobenzamide
CID 11577696
4-Amino-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzamide
CID 15050925
N-(2,4-Dimethoxy-phenyl)-2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-acetamide
CID 24762137

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide?
The IUPAC name of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide (CID 44532138) is N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide.
What is the SMILES notation for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide?
The canonical SMILES for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)CC2)c(OC)c1.
What is the InChIKey of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide?
The InChIKey is IPDVXKSFMATBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O5/c1-41-26-13-14-27(28(21-26)42-2)38-19-17-37(18-20-38)16-4-3-15-35-29(39)22-5-9-24(10-6-22)36-30(40)23-7-11-25(12-8-23)43-31(32,33)34/h5-14,21H,3-4,15-20H2,1-2H3,(H,35,39)(H,36,40).
What are the key properties of N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide?
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide has a molecular weight of 600.64 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide is sourced from PubChem (CID 44532138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).