6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H29F2N5O2 — CID 67579462

IUPAC6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(N1CCC(n2c(=O)[nH]c3cc(CF)ccc32)CC1)C1(F)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H29F2N5O2/c26-16-19-1-2-22-21(15-19)29-24(34)32(22)20-5-11-31(12-6-20)23(33)25(27)7-13-30(14-8-25)17-18-3-9-28-10-4-18/h1-4,9-10,15,20H,5-8,11-14,16-17H2,(H,29,34)
InChIKeyHWAPMNLSNYGBSE-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.36
Rot. Bonds5

About 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 67579462) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID67579462
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(N1CCC(n2c(=O)[nH]c3cc(CF)ccc32)CC1)C1(F)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C25H29F2N5O2/c26-16-19-1-2-22-21(15-19)29-24(34)32(22)20-5-11-31(12-6-20)23(33)25(27)7-13-30(14-8-25)17-18-3-9-28-10-4-18/h1-4,9-10,15,20H,5-8,11-14,16-17H2,(H,29,34)
InChIKeyHWAPMNLSNYGBSE-UHFFFAOYSA-N
XLogP3.36
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 67579462) is 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(N1CCC(n2c(=O)[nH]c3cc(CF)ccc32)CC1)C1(F)CCN(Cc2ccncc2)CC1.
What is the InChIKey of 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HWAPMNLSNYGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c26-16-19-1-2-22-21(15-19)29-24(34)32(22)20-5-11-31(12-6-20)23(33)25(27)7-13-30(14-8-25)17-18-3-9-28-10-4-18/h1-4,9-10,15,20H,5-8,11-14,16-17H2,(H,29,34).
What are the key properties of 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 469.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-3-[1-[4-fluoro-1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 67579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).