1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid

C26H28F2N4O3 — CID 123315338

IUPAC1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCC=CC(F)(F)c1ccc2nc(-c3ccc(N4CCC(OCC5(C(=O)O)CC5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C26H28F2N4O3/c1-2-9-26(27,28)18-4-5-20-21(14-18)31-23(30-20)17-3-6-22(29-15-17)32-12-7-19(8-13-32)35-16-25(10-11-25)24(33)34/h2-6,9,14-15,19H,7-8,10-13,16H2,1H3,(H,30,31)(H,33,34)
InChIKeyJZFCSVBUQDBLSS-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.14
Rot. Bonds8

About 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 123315338) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID123315338
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCC=CC(F)(F)c1ccc2nc(-c3ccc(N4CCC(OCC5(C(=O)O)CC5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C26H28F2N4O3/c1-2-9-26(27,28)18-4-5-20-21(14-18)31-23(30-20)17-3-6-22(29-15-17)32-12-7-19(8-13-32)35-16-25(10-11-25)24(33)34/h2-6,9,14-15,19H,7-8,10-13,16H2,1H3,(H,30,31)(H,33,34)
InChIKeyJZFCSVBUQDBLSS-UHFFFAOYSA-N
XLogP5.14
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 123315338) is 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid is CC=CC(F)(F)c1ccc2nc(-c3ccc(N4CCC(OCC5(C(=O)O)CC5)CC4)nc3)[nH]c2c1.
What is the InChIKey of 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is JZFCSVBUQDBLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-2-9-26(27,28)18-4-5-20-21(14-18)31-23(30-20)17-3-6-22(29-15-17)32-12-7-19(8-13-32)35-16-25(10-11-25)24(33)34/h2-6,9,14-15,19H,7-8,10-13,16H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[5-[6-(1,1-difluorobut-2-enyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123315338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).