1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine

C26H24F3N3O3 — CID 159591714

IUPAC1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C26H24F3N3O3/c1-32-24-13-18(12-19-15-33-16-19)4-11-23(24)31-25(32)30-14-17-2-5-20(6-3-17)34-21-7-9-22(10-8-21)35-26(27,28)29/h2-11,13,19H,12,14-16H2,1H3,(H,30,31)
InChIKeyMKICPYANODFRIZ-UHFFFAOYSA-N
MW483.49 g/mol
LogP6.07
Rot. Bonds8

About 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine

1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine (PubChem CID 159591714) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine
PubChem CID159591714
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine
SMILESCn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccc(CC3COC3)cc21
InChIInChI=1S/C26H24F3N3O3/c1-32-24-13-18(12-19-15-33-16-19)4-11-23(24)31-25(32)30-14-17-2-5-20(6-3-17)34-21-7-9-22(10-8-21)35-26(27,28)29/h2-11,13,19H,12,14-16H2,1H3,(H,30,31)
InChIKeyMKICPYANODFRIZ-UHFFFAOYSA-N
XLogP6.07
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine (CID 159591714) is 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine is Cn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc2ccc(CC3COC3)cc21.
What is the InChIKey of 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine?
The InChIKey is MKICPYANODFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-32-24-13-18(12-19-15-33-16-19)4-11-23(24)31-25(32)30-14-17-2-5-20(6-3-17)34-21-7-9-22(10-8-21)35-26(27,28)29/h2-11,13,19H,12,14-16H2,1H3,(H,30,31).
What are the key properties of 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine?
1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine has a molecular weight of 483.49 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(oxetan-3-ylmethyl)-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 159591714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).