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

C24H33ClFN3O — CID 52946036

IUPAC(3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(Cl)(C5)C3)C4)CC2)nc1
InChIInChI=1S/C24H33ClFN3O/c1-17-2-3-20(28-13-17)14-27-16-24(26)4-6-29(7-5-24)21(30)22-9-18-8-19(10-22)12-23(25,11-18)15-22/h2-3,13,18-19,27H,4-12,14-16H2,1H3
InChIKeyYZSFZFBVRUOMIX-UHFFFAOYSA-N
MW434.00 g/mol
LogP4.39
Rot. Bonds5

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

(3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 52946036) has the molecular formula C24H33ClFN3O and a molecular weight of 434.00 g/mol. Its IUPAC name is (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID52946036
Molecular FormulaC24H33ClFN3O
Molecular Weight434.00 g/mol
Exact Mass433.23
IUPAC Name(3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(Cl)(C5)C3)C4)CC2)nc1
InChIInChI=1S/C24H33ClFN3O/c1-17-2-3-20(28-13-17)14-27-16-24(26)4-6-29(7-5-24)21(30)22-9-18-8-19(10-22)12-23(25,11-18)15-22/h2-3,13,18-19,27H,4-12,14-16H2,1H3
InChIKeyYZSFZFBVRUOMIX-UHFFFAOYSA-N
XLogP4.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 52946036) is (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5CC(CC(Cl)(C5)C3)C4)CC2)nc1.
What is the InChIKey of (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is YZSFZFBVRUOMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClFN3O/c1-17-2-3-20(28-13-17)14-27-16-24(26)4-6-29(7-5-24)21(30)22-9-18-8-19(10-22)12-23(25,11-18)15-22/h2-3,13,18-19,27H,4-12,14-16H2,1H3.
What are the key properties of (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 434.00 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-adamantyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 52946036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).