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

C20H22ClF2N3O2 — CID 23625239

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CO)cn2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-9-15(2-4-18(17)22)19(28)26-7-5-20(23,6-8-26)13-24-11-16-3-1-14(12-27)10-25-16/h1-4,9-10,24,27H,5-8,11-13H2
InChIKeyOLGBZTBXIBPUCI-UHFFFAOYSA-N
MW409.86 g/mol
LogP3.10
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 23625239) 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-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID23625239
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CO)cn2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-9-15(2-4-18(17)22)19(28)26-7-5-20(23,6-8-26)13-24-11-16-3-1-14(12-27)10-25-16/h1-4,9-10,24,27H,5-8,11-13H2
InChIKeyOLGBZTBXIBPUCI-UHFFFAOYSA-N
XLogP3.10
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone (CID 23625239) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CO)cn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is OLGBZTBXIBPUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2/c21-17-9-15(2-4-18(17)22)19(28)26-7-5-20(23,6-8-26)13-24-11-16-3-1-14(12-27)10-25-16/h1-4,9-10,24,27H,5-8,11-13H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 409.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[5-(hydroxymethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).