1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one

C28H28FIN2O2 — CID 58431486

IUPAC1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CC2CCN(C(=O)c3ccncc3Cc3ccc(I)cc3F)CC2)cc1
InChIInChI=1S/C28H28FIN2O2/c1-19-2-4-20(5-3-19)14-25(33)15-21-9-12-32(13-10-21)28(34)26-8-11-31-18-23(26)16-22-6-7-24(30)17-27(22)29/h2-8,11,17-18,21H,9-10,12-16H2,1H3
InChIKeyKDHPGZRWHZAFFB-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.78
Rot. Bonds7

About 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one

1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one (PubChem CID 58431486) has the molecular formula C28H28FIN2O2 and a molecular weight of 570.45 g/mol. Its IUPAC name is 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
PubChem CID58431486
Molecular FormulaC28H28FIN2O2
Molecular Weight570.45 g/mol
Exact Mass570.12
IUPAC Name1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CC2CCN(C(=O)c3ccncc3Cc3ccc(I)cc3F)CC2)cc1
InChIInChI=1S/C28H28FIN2O2/c1-19-2-4-20(5-3-19)14-25(33)15-21-9-12-32(13-10-21)28(34)26-8-11-31-18-23(26)16-22-6-7-24(30)17-27(22)29/h2-8,11,17-18,21H,9-10,12-16H2,1H3
InChIKeyKDHPGZRWHZAFFB-UHFFFAOYSA-N
XLogP5.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one (CID 58431486) is 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)CC2CCN(C(=O)c3ccncc3Cc3ccc(I)cc3F)CC2)cc1.
What is the InChIKey of 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one?
The InChIKey is KDHPGZRWHZAFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FIN2O2/c1-19-2-4-20(5-3-19)14-25(33)15-21-9-12-32(13-10-21)28(34)26-8-11-31-18-23(26)16-22-6-7-24(30)17-27(22)29/h2-8,11,17-18,21H,9-10,12-16H2,1H3.
What are the key properties of 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one?
1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 570.45 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 58431486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).