N-[2-(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 22560589

IUPACN-[2-(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)NCCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H32F3N7O5/c1-45-24-5-2-21(3-6-24)15-30(44)40-12-13-42(28-17-27(32(33,34)35)38-31(39-28)41-11-10-36-19-41)23(18-40)16-29(43)37-9-8-22-4-7-25-26(14-22)47-20-46-25/h2-7,10-11,14,17,19,23H,8-9,12-13,15-16,18,20H2,1H3,(H,37,43)
InChIKeySNRYBEJATXKXIQ-UHFFFAOYSA-N
MW651.65 g/mol
LogP3.43
Rot. Bonds10

About N-[2-(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-[2-(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 22560589) has the molecular formula C32H32F3N7O5 and a molecular weight of 651.65 g/mol. Its IUPAC name is N-[2-(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-[2-(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 CID22560589
Molecular FormulaC32H32F3N7O5
Molecular Weight651.65 g/mol
Exact Mass651.24
IUPAC NameN-[2-(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)NCCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H32F3N7O5/c1-45-24-5-2-21(3-6-24)15-30(44)40-12-13-42(28-17-27(32(33,34)35)38-31(39-28)41-11-10-36-19-41)23(18-40)16-29(43)37-9-8-22-4-7-25-26(14-22)47-20-46-25/h2-7,10-11,14,17,19,23H,8-9,12-13,15-16,18,20H2,1H3,(H,37,43)
InChIKeySNRYBEJATXKXIQ-UHFFFAOYSA-N
XLogP3.43
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(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-[2-(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 22560589) is N-[2-(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-[2-(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-[2-(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)NCCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-[2-(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 SNRYBEJATXKXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O5/c1-45-24-5-2-21(3-6-24)15-30(44)40-12-13-42(28-17-27(32(33,34)35)38-31(39-28)41-11-10-36-19-41)23(18-40)16-29(43)37-9-8-22-4-7-25-26(14-22)47-20-46-25/h2-7,10-11,14,17,19,23H,8-9,12-13,15-16,18,20H2,1H3,(H,37,43).
What are the key properties of N-[2-(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-[2-(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 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(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 22560589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).