1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone

C32H32F3N3O3 — CID 18437756

IUPAC1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(C)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H32F3N3O3/c1-3-4-16-38-27(30(32(33,34)35)36-31(38)26-8-6-5-7-9-26)20-37(18-23-10-13-25(14-11-23)22(2)39)19-24-12-15-28-29(17-24)41-21-40-28/h5-15,17H,3-4,16,18-21H2,1-2H3
InChIKeyYOYRLNHKPPTRNW-UHFFFAOYSA-N
MW563.62 g/mol
LogP7.50
Rot. Bonds11

About 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone

1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone (PubChem CID 18437756) has the molecular formula C32H32F3N3O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone
PubChem CID18437756
Molecular FormulaC32H32F3N3O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(C)=O)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H32F3N3O3/c1-3-4-16-38-27(30(32(33,34)35)36-31(38)26-8-6-5-7-9-26)20-37(18-23-10-13-25(14-11-23)22(2)39)19-24-12-15-28-29(17-24)41-21-40-28/h5-15,17H,3-4,16,18-21H2,1-2H3
InChIKeyYOYRLNHKPPTRNW-UHFFFAOYSA-N
XLogP7.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone (CID 18437756) is 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(C(C)=O)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone?
The InChIKey is YOYRLNHKPPTRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O3/c1-3-4-16-38-27(30(32(33,34)35)36-31(38)26-8-6-5-7-9-26)20-37(18-23-10-13-25(14-11-23)22(2)39)19-24-12-15-28-29(17-24)41-21-40-28/h5-15,17H,3-4,16,18-21H2,1-2H3.
What are the key properties of 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone?
1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone has a molecular weight of 563.62 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1,3-benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 18437756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).