3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one

C19H25F3N4O2 — CID 70316488

IUPAC3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1C(F)(F)F)[nH]c(=O)n2C1CCN(C2(N)CCOCC2)CC1
InChIInChI=1S/C19H25F3N4O2/c1-12-10-16-15(11-14(12)19(20,21)22)24-17(27)26(16)13-2-6-25(7-3-13)18(23)4-8-28-9-5-18/h10-11,13H,2-9,23H2,1H3,(H,24,27)
InChIKeyFJSNLEUFVBRLTF-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.76
Rot. Bonds2

About 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 70316488) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID70316488
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCc1cc2c(cc1C(F)(F)F)[nH]c(=O)n2C1CCN(C2(N)CCOCC2)CC1
InChIInChI=1S/C19H25F3N4O2/c1-12-10-16-15(11-14(12)19(20,21)22)24-17(27)26(16)13-2-6-25(7-3-13)18(23)4-8-28-9-5-18/h10-11,13H,2-9,23H2,1H3,(H,24,27)
InChIKeyFJSNLEUFVBRLTF-UHFFFAOYSA-N
XLogP2.76
TPSA76.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 70316488) is 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is Cc1cc2c(cc1C(F)(F)F)[nH]c(=O)n2C1CCN(C2(N)CCOCC2)CC1.
What is the InChIKey of 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is FJSNLEUFVBRLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-12-10-16-15(11-14(12)19(20,21)22)24-17(27)26(16)13-2-6-25(7-3-13)18(23)4-8-28-9-5-18/h10-11,13H,2-9,23H2,1H3,(H,24,27).
What are the key properties of 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 398.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 70316488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).