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

C32H32F3N7O5 — CID 22487738

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(C)NC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(F)(F)F)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C32H32F3N7O5/c1-20(22-4-3-5-24(14-22)45-2)37-29(43)15-23-17-40(30(44)13-21-6-7-25-26(12-21)47-19-46-25)10-11-42(23)28-16-27(32(33,34)35)38-31(39-28)41-9-8-36-18-41/h3-9,12,14,16,18,20,23H,10-11,13,15,17,19H2,1-2H3,(H,37,43)
InChIKeyHTOMINQSRIRDDJ-UHFFFAOYSA-N
MW651.65 g/mol
LogP3.95
Rot. Bonds9

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 22487738) has the molecular formula C32H32F3N7O5 and a molecular weight of 651.65 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID22487738
Molecular FormulaC32H32F3N7O5
Molecular Weight651.65 g/mol
Exact Mass651.24
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc(C(C)NC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(F)(F)F)nc(-n3ccnc3)n2)c1
InChIInChI=1S/C32H32F3N7O5/c1-20(22-4-3-5-24(14-22)45-2)37-29(43)15-23-17-40(30(44)13-21-6-7-25-26(12-21)47-19-46-25)10-11-42(23)28-16-27(32(33,34)35)38-31(39-28)41-9-8-36-18-41/h3-9,12,14,16,18,20,23H,10-11,13,15,17,19H2,1-2H3,(H,37,43)
InChIKeyHTOMINQSRIRDDJ-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 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide (CID 22487738) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(C(C)NC(=O)CC2CN(C(=O)Cc3ccc4c(c3)OCO4)CCN2c2cc(C(F)(F)F)nc(-n3ccnc3)n2)c1.
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is HTOMINQSRIRDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O5/c1-20(22-4-3-5-24(14-22)45-2)37-29(43)15-23-17-40(30(44)13-21-6-7-25-26(12-21)47-19-46-25)10-11-42(23)28-16-27(32(33,34)35)38-31(39-28)41-9-8-36-18-41/h3-9,12,14,16,18,20,23H,10-11,13,15,17,19H2,1-2H3,(H,37,43).
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?
2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]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 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 22487738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).