1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine

C30H28F3N3O4 — CID 18438161

IUPAC1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H28F3N3O4/c1-2-3-13-36-22(28(30(31,32)33)35-29(36)19-7-5-4-6-8-19)16-34-27(20-9-11-23-25(14-20)39-17-37-23)21-10-12-24-26(15-21)40-18-38-24/h4-12,14-15,27,34H,2-3,13,16-18H2,1H3
InChIKeyPLKMJXZTBVEXEL-UHFFFAOYSA-N
MW551.57 g/mol
LogP6.71
Rot. Bonds9

About 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine

1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine (PubChem CID 18438161) has the molecular formula C30H28F3N3O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine
PubChem CID18438161
Molecular FormulaC30H28F3N3O4
Molecular Weight551.57 g/mol
Exact Mass551.20
IUPAC Name1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine
SMILESCCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H28F3N3O4/c1-2-3-13-36-22(28(30(31,32)33)35-29(36)19-7-5-4-6-8-19)16-34-27(20-9-11-23-25(14-20)39-17-37-23)21-10-12-24-26(15-21)40-18-38-24/h4-12,14-15,27,34H,2-3,13,16-18H2,1H3
InChIKeyPLKMJXZTBVEXEL-UHFFFAOYSA-N
XLogP6.71
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine?
The IUPAC name of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine (CID 18438161) is 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CNC(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine?
The InChIKey is PLKMJXZTBVEXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4/c1-2-3-13-36-22(28(30(31,32)33)35-29(36)19-7-5-4-6-8-19)16-34-27(20-9-11-23-25(14-20)39-17-37-23)21-10-12-24-26(15-21)40-18-38-24/h4-12,14-15,27,34H,2-3,13,16-18H2,1H3.
What are the key properties of 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine?
1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine has a molecular weight of 551.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 18438161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).