1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole

C21H21F3N4O — CID 25110723

IUPAC1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cn4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C21H21F3N4O/c1-27-18-5-3-2-4-17(18)26-19(27)11-28-9-14-15(10-28)16(14)12-29-20-7-6-13(8-25-20)21(22,23)24/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?
InChIKeyDTMCLRWXKBKQIR-XYPWUTKMSA-N
MW402.42 g/mol
LogP3.74
Rot. Bonds5

About 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole

1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole (PubChem CID 25110723) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
PubChem CID25110723
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole
SMILESCn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cn4)[C@@H]3C2)nc2ccccc21
InChIInChI=1S/C21H21F3N4O/c1-27-18-5-3-2-4-17(18)26-19(27)11-28-9-14-15(10-28)16(14)12-29-20-7-6-13(8-25-20)21(22,23)24/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?
InChIKeyDTMCLRWXKBKQIR-XYPWUTKMSA-N
XLogP3.74
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The IUPAC name of 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole (CID 25110723) is 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole is Cn1c(CN2C[C@@H]3C(COc4ccc(C(F)(F)F)cn4)[C@@H]3C2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
The InChIKey is DTMCLRWXKBKQIR-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-27-18-5-3-2-4-17(18)26-19(27)11-28-9-14-15(10-28)16(14)12-29-20-7-6-13(8-25-20)21(22,23)24/h2-8,14-16H,9-12H2,1H3/t14-,15+,16?.
What are the key properties of 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole?
1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole has a molecular weight of 402.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[(1S,5R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzimidazole is sourced from PubChem (CID 25110723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).