[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone

C24H34FN3O2 — CID 52947712

IUPAC[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(O)(C5)C3)C4)CC2)nc1
InChIInChI=1S/C24H34FN3O2/c1-17-2-3-20(27-13-17)14-26-16-23(25)4-6-28(7-5-23)21(29)22-9-18-8-19(10-22)12-24(30,11-18)15-22/h2-3,13,18-19,26,30H,4-12,14-16H2,1H3
InChIKeyNABXRWBUHXDRIU-UHFFFAOYSA-N
MW415.55 g/mol
LogP3.14
Rot. Bonds5

About [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone

[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone (PubChem CID 52947712) has the molecular formula C24H34FN3O2 and a molecular weight of 415.55 g/mol. Its IUPAC name is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone
PubChem CID52947712
Molecular FormulaC24H34FN3O2
Molecular Weight415.55 g/mol
Exact Mass415.26
IUPAC Name[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(O)(C5)C3)C4)CC2)nc1
InChIInChI=1S/C24H34FN3O2/c1-17-2-3-20(27-13-17)14-26-16-23(25)4-6-28(7-5-23)21(29)22-9-18-8-19(10-22)12-24(30,11-18)15-22/h2-3,13,18-19,26,30H,4-12,14-16H2,1H3
InChIKeyNABXRWBUHXDRIU-UHFFFAOYSA-N
XLogP3.14
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The IUPAC name of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone (CID 52947712) is [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The canonical SMILES for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone is Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(O)(C5)C3)C4)CC2)nc1.
What is the InChIKey of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The InChIKey is NABXRWBUHXDRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O2/c1-17-2-3-20(27-13-17)14-26-16-23(25)4-6-28(7-5-23)21(29)22-9-18-8-19(10-22)12-24(30,11-18)15-22/h2-3,13,18-19,26,30H,4-12,14-16H2,1H3.
What are the key properties of [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone has a molecular weight of 415.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-hydroxy-1-adamantyl)methanone is sourced from PubChem (CID 52947712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).