(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

C19H18F3IN2O4 — CID 56643272

IUPAC(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1I)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C17H17IN2O2.C2HF3O2/c18-16-6-2-1-5-15(16)17(21)20-10-7-13(8-11-20)22-14-4-3-9-19-12-14;3-2(4,5)1(6)7/h1-6,9,12-13H,7-8,10-11H2;(H,6,7)
InChIKeyCTNGCPLRLINXJN-UHFFFAOYSA-N
MW522.26 g/mol
LogP4.00
Rot. Bonds3

About (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid

(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 56643272) has the molecular formula C19H18F3IN2O4 and a molecular weight of 522.26 g/mol. Its IUPAC name is (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID56643272
Molecular FormulaC19H18F3IN2O4
Molecular Weight522.26 g/mol
Exact Mass522.03
IUPAC Name(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1I)N1CCC(Oc2cccnc2)CC1
InChIInChI=1S/C17H17IN2O2.C2HF3O2/c18-16-6-2-1-5-15(16)17(21)20-10-7-13(8-11-20)22-14-4-3-9-19-12-14;3-2(4,5)1(6)7/h1-6,9,12-13H,7-8,10-11H2;(H,6,7)
InChIKeyCTNGCPLRLINXJN-UHFFFAOYSA-N
XLogP4.00
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 56643272) is (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1I)N1CCC(Oc2cccnc2)CC1.
What is the InChIKey of (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CTNGCPLRLINXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2.C2HF3O2/c18-16-6-2-1-5-15(16)17(21)20-10-7-13(8-11-20)22-14-4-3-9-19-12-14;3-2(4,5)1(6)7/h1-6,9,12-13H,7-8,10-11H2;(H,6,7).
What are the key properties of (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid?
(2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 522.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).