(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone

C20H17F2N7O — CID 167448558

IUPAC(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)ncn2-c1ccc(-c2ncn[nH]2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H17F2N7O/c21-20(22)5-7-28(8-6-20)19(30)13-1-4-17-16(9-13)25-12-29(17)14-2-3-15(23-10-14)18-24-11-26-27-18/h1-4,9-12H,5-8H2,(H,24,26,27)
InChIKeyJRYRVBGNNNBLDU-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.08
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone (PubChem CID 167448558) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone
PubChem CID167448558
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)ncn2-c1ccc(-c2ncn[nH]2)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H17F2N7O/c21-20(22)5-7-28(8-6-20)19(30)13-1-4-17-16(9-13)25-12-29(17)14-2-3-15(23-10-14)18-24-11-26-27-18/h1-4,9-12H,5-8H2,(H,24,26,27)
InChIKeyJRYRVBGNNNBLDU-UHFFFAOYSA-N
XLogP3.08
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone (CID 167448558) is (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone is O=C(c1ccc2c(c1)ncn2-c1ccc(-c2ncn[nH]2)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone?
The InChIKey is JRYRVBGNNNBLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O/c21-20(22)5-7-28(8-6-20)19(30)13-1-4-17-16(9-13)25-12-29(17)14-2-3-15(23-10-14)18-24-11-26-27-18/h1-4,9-12H,5-8H2,(H,24,26,27).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone has a molecular weight of 409.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 167448558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).