N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide

C32H32F3N7O5 — CID 69348289

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H32F3N7O5/c1-20(22-5-8-25-26(14-22)47-19-46-25)37-29(43)15-23-17-40(30(44)13-21-3-6-24(45-2)7-4-21)11-12-42(23)28-16-27(32(33,34)35)38-31(39-28)41-10-9-36-18-41/h3-10,14,16,18,20,23H,11-13,15,17,19H2,1-2H3,(H,37,43)
InChIKeyIEZPTZQWBWJROT-UHFFFAOYSA-N
MW651.65 g/mol
LogP3.95
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide (PubChem CID 69348289) has the molecular formula C32H32F3N7O5 and a molecular weight of 651.65 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide
PubChem CID69348289
Molecular FormulaC32H32F3N7O5
Molecular Weight651.65 g/mol
Exact Mass651.24
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide
SMILESCOc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H32F3N7O5/c1-20(22-5-8-25-26(14-22)47-19-46-25)37-29(43)15-23-17-40(30(44)13-21-3-6-24(45-2)7-4-21)11-12-42(23)28-16-27(32(33,34)35)38-31(39-28)41-10-9-36-18-41/h3-10,14,16,18,20,23H,11-13,15,17,19H2,1-2H3,(H,37,43)
InChIKeyIEZPTZQWBWJROT-UHFFFAOYSA-N
XLogP3.95
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.65
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide (CID 69348289) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide is COc1ccc(CC(=O)N2CCN(c3cc(C(F)(F)F)nc(-n4ccnc4)n3)C(CC(=O)NC(C)c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide?
The InChIKey is IEZPTZQWBWJROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O5/c1-20(22-5-8-25-26(14-22)47-19-46-25)37-29(43)15-23-17-40(30(44)13-21-3-6-24(45-2)7-4-21)11-12-42(23)28-16-27(32(33,34)35)38-31(39-28)41-10-9-36-18-41/h3-10,14,16,18,20,23H,11-13,15,17,19H2,1-2H3,(H,37,43).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide has a molecular weight of 651.65 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 69348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).