1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid

C25H21F2IN4O2 — CID 162590647

IUPAC1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)I)cc5[nH]4)cc3)cn2)C1
InChIInChI=1S/C25H21F2IN4O2/c26-25(27,28)19-8-9-20-21(12-19)31-23(30-20)16-5-3-15(4-6-16)17-7-10-22(29-13-17)32-11-1-2-18(14-32)24(33)34/h3-10,12-13,18H,1-2,11,14H2,(H,30,31)(H,33,34)
InChIKeyWBEVTAPFIVYDET-UHFFFAOYSA-N
MW574.37 g/mol
LogP6.08
Rot. Bonds5

About 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid

1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 162590647) has the molecular formula C25H21F2IN4O2 and a molecular weight of 574.37 g/mol. Its IUPAC name is 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID162590647
Molecular FormulaC25H21F2IN4O2
Molecular Weight574.37 g/mol
Exact Mass574.07
IUPAC Name1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)I)cc5[nH]4)cc3)cn2)C1
InChIInChI=1S/C25H21F2IN4O2/c26-25(27,28)19-8-9-20-21(12-19)31-23(30-20)16-5-3-15(4-6-16)17-7-10-22(29-13-17)32-11-1-2-18(14-32)24(33)34/h3-10,12-13,18H,1-2,11,14H2,(H,30,31)(H,33,34)
InChIKeyWBEVTAPFIVYDET-UHFFFAOYSA-N
XLogP6.08
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid (CID 162590647) is 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ccc(-c3ccc(-c4nc5ccc(C(F)(F)I)cc5[nH]4)cc3)cn2)C1.
What is the InChIKey of 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is WBEVTAPFIVYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2IN4O2/c26-25(27,28)19-8-9-20-21(12-19)31-23(30-20)16-5-3-15(4-6-16)17-7-10-22(29-13-17)32-11-1-2-18(14-32)24(33)34/h3-10,12-13,18H,1-2,11,14H2,(H,30,31)(H,33,34).
What are the key properties of 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid?
1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 574.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[6-[difluoro(iodo)methyl]-1H-benzimidazol-2-yl]phenyl]-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 162590647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).