(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone

C20H22ClF2N3O2 — CID 138692459

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccncc2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-13-15(1-2-18(17)22)19(27)26-10-5-20(23,6-11-26)14-25-9-12-28-16-3-7-24-8-4-16/h1-4,7-8,13,25H,5-6,9-12,14H2
InChIKeyLYZQHJQVCAOUAB-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.49
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone (PubChem CID 138692459) has the molecular formula C20H22ClF2N3O2 and a molecular weight of 409.86 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone
PubChem CID138692459
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccncc2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-13-15(1-2-18(17)22)19(27)26-10-5-20(23,6-11-26)14-25-9-12-28-16-3-7-24-8-4-16/h1-4,7-8,13,25H,5-6,9-12,14H2
InChIKeyLYZQHJQVCAOUAB-UHFFFAOYSA-N
XLogP3.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone (CID 138692459) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccncc2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone?
The InChIKey is LYZQHJQVCAOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2/c21-17-13-15(1-2-18(17)22)19(27)26-10-5-20(23,6-11-26)14-25-9-12-28-16-3-7-24-8-4-16/h1-4,7-8,13,25H,5-6,9-12,14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone has a molecular weight of 409.86 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 138692459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).