1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole

C26H30F3N3O — CID 25160969

IUPAC1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
SMILESCN1CCC(COCc2nc3cc(C(F)(F)F)ccc3n2CC2CC2)(c2ccccc2)CC1
InChIInChI=1S/C26H30F3N3O/c1-31-13-11-25(12-14-31,20-5-3-2-4-6-20)18-33-17-24-30-22-15-21(26(27,28)29)9-10-23(22)32(24)16-19-7-8-19/h2-6,9-10,15,19H,7-8,11-14,16-18H2,1H3
InChIKeyJOLZRGRZOKVZGI-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.65
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole

1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole (PubChem CID 25160969) has the molecular formula C26H30F3N3O and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
PubChem CID25160969
Molecular FormulaC26H30F3N3O
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
SMILESCN1CCC(COCc2nc3cc(C(F)(F)F)ccc3n2CC2CC2)(c2ccccc2)CC1
InChIInChI=1S/C26H30F3N3O/c1-31-13-11-25(12-14-31,20-5-3-2-4-6-20)18-33-17-24-30-22-15-21(26(27,28)29)9-10-23(22)32(24)16-19-7-8-19/h2-6,9-10,15,19H,7-8,11-14,16-18H2,1H3
InChIKeyJOLZRGRZOKVZGI-UHFFFAOYSA-N
XLogP5.65
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole (CID 25160969) is 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole is CN1CCC(COCc2nc3cc(C(F)(F)F)ccc3n2CC2CC2)(c2ccccc2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is JOLZRGRZOKVZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O/c1-31-13-11-25(12-14-31,20-5-3-2-4-6-20)18-33-17-24-30-22-15-21(26(27,28)29)9-10-23(22)32(24)16-19-7-8-19/h2-6,9-10,15,19H,7-8,11-14,16-18H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole?
1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 457.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 25160969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).