3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

C14H16F3N3O — CID 117207111

IUPAC3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCNCC1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-1-2-12-11(7-10)19-13(21)20(12)8-9-3-5-18-6-4-9/h1-2,7,9,18H,3-6,8H2,(H,19,21)
InChIKeyMDSGWBTVLVSCMN-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.35
Rot. Bonds2

About 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 117207111) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID117207111
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCNCC1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)10-1-2-12-11(7-10)19-13(21)20(12)8-9-3-5-18-6-4-9/h1-2,7,9,18H,3-6,8H2,(H,19,21)
InChIKeyMDSGWBTVLVSCMN-UHFFFAOYSA-N
XLogP2.35
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262875
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 110491254
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262841
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405
3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207114
3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208309

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 117207111) is 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1CC1CCNCC1.
What is the InChIKey of 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is MDSGWBTVLVSCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)10-1-2-12-11(7-10)19-13(21)20(12)8-9-3-5-18-6-4-9/h1-2,7,9,18H,3-6,8H2,(H,19,21).
What are the key properties of 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 299.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).