3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

C24H22F3N5O3 — CID 118859184

IUPAC3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cn3)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C24H22F3N5O3/c1-32-21-10-16(30-17-13-33-14-17)4-8-20(21)31-23(32)29-11-15-2-5-18(6-3-15)34-22-9-7-19(12-28-22)35-24(25,26)27/h2-10,12,17,30H,11,13-14H2,1H3,(H,29,31)
InChIKeyQIMQMPJIUBMLAW-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.08
Rot. Bonds8

About 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine

3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (PubChem CID 118859184) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
PubChem CID118859184
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cn3)cc2)nc2ccc(NC3COC3)cc21
InChIInChI=1S/C24H22F3N5O3/c1-32-21-10-16(30-17-13-33-14-17)4-8-20(21)31-23(32)29-11-15-2-5-18(6-3-15)34-22-9-7-19(12-28-22)35-24(25,26)27/h2-10,12,17,30H,11,13-14H2,1H3,(H,29,31)
InChIKeyQIMQMPJIUBMLAW-UHFFFAOYSA-N
XLogP5.08
TPSA82.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The IUPAC name of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine (CID 118859184) is 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine.
What is the SMILES notation for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The canonical SMILES for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is Cn1c(NCc2ccc(Oc3ccc(OC(F)(F)F)cn3)cc2)nc2ccc(NC3COC3)cc21.
What is the InChIKey of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
The InChIKey is QIMQMPJIUBMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-32-21-10-16(30-17-13-33-14-17)4-8-20(21)31-23(32)29-11-15-2-5-18(6-3-15)34-22-9-7-19(12-28-22)35-24(25,26)27/h2-10,12,17,30H,11,13-14H2,1H3,(H,29,31).
What are the key properties of 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine?
3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine has a molecular weight of 485.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(oxetan-3-yl)-2-N-[[4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]phenyl]methyl]benzimidazole-2,5-diamine is sourced from PubChem (CID 118859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).