3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one

C20H22FN5O — CID 154568485

IUPAC3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1c1ccc(F)cn1
InChIInChI=1S/C20H22FN5O/c1-14-13-25(10-11-26(14)19-8-6-15(21)12-22-19)20(27)9-7-18-23-16-4-2-3-5-17(16)24-18/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,24)
InChIKeyDKAUFAKPERTCFU-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.77
Rot. Bonds4

About 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 154568485) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
PubChem CID154568485
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1c1ccc(F)cn1
InChIInChI=1S/C20H22FN5O/c1-14-13-25(10-11-26(14)19-8-6-15(21)12-22-19)20(27)9-7-18-23-16-4-2-3-5-17(16)24-18/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,24)
InChIKeyDKAUFAKPERTCFU-UHFFFAOYSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27450655
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one (CID 154568485) is 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one is CC1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1c1ccc(F)cn1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is DKAUFAKPERTCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14-13-25(10-11-26(14)19-8-6-15(21)12-22-19)20(27)9-7-18-23-16-4-2-3-5-17(16)24-18/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 367.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 154568485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).