N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide

C29H34F3N7O4 — CID 22488941

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H34F3N7O4/c1-19(2)13-27(41)39-10-9-37(25-16-24(29(30,31)32)35-28(36-25)38-8-7-33-18-38)17-21(39)15-26(40)34-6-5-20-3-4-22-23(14-20)43-12-11-42-22/h3-4,7-8,14,16,18-19,21H,5-6,9-13,15,17H2,1-2H3,(H,34,40)
InChIKeyZSMWLLNGOUXPDP-UHFFFAOYSA-N
MW601.63 g/mol
LogP3.26
Rot. Bonds9

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide (PubChem CID 22488941) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide
PubChem CID22488941
Molecular FormulaC29H34F3N7O4
Molecular Weight601.63 g/mol
Exact Mass601.26
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H34F3N7O4/c1-19(2)13-27(41)39-10-9-37(25-16-24(29(30,31)32)35-28(36-25)38-8-7-33-18-38)17-21(39)15-26(40)34-6-5-20-3-4-22-23(14-20)43-12-11-42-22/h3-4,7-8,14,16,18-19,21H,5-6,9-13,15,17H2,1-2H3,(H,34,40)
InChIKeyZSMWLLNGOUXPDP-UHFFFAOYSA-N
XLogP3.26
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide (CID 22488941) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide is CC(C)CC(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide?
The InChIKey is ZSMWLLNGOUXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-19(2)13-27(41)39-10-9-37(25-16-24(29(30,31)32)35-28(36-25)38-8-7-33-18-38)17-21(39)15-26(40)34-6-5-20-3-4-22-23(14-20)43-12-11-42-22/h3-4,7-8,14,16,18-19,21H,5-6,9-13,15,17H2,1-2H3,(H,34,40).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide has a molecular weight of 601.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(3-methylbutanoyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).