(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone

C28H32FN3O2 — CID 45192687

IUPAC(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone
SMILESCOc1cccc(CC(C2CCN(C(=O)c3cccc(F)c3)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C28H32FN3O2/c1-31(20-25-10-3-4-14-30-25)27(18-21-7-5-11-26(17-21)34-2)22-12-15-32(16-13-22)28(33)23-8-6-9-24(29)19-23/h3-11,14,17,19,22,27H,12-13,15-16,18,20H2,1-2H3
InChIKeyRSQHLHLBMAEFGS-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.82
Rot. Bonds8

About (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone

(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone (PubChem CID 45192687) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone
PubChem CID45192687
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone
SMILESCOc1cccc(CC(C2CCN(C(=O)c3cccc(F)c3)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C28H32FN3O2/c1-31(20-25-10-3-4-14-30-25)27(18-21-7-5-11-26(17-21)34-2)22-12-15-32(16-13-22)28(33)23-8-6-9-24(29)19-23/h3-11,14,17,19,22,27H,12-13,15-16,18,20H2,1-2H3
InChIKeyRSQHLHLBMAEFGS-UHFFFAOYSA-N
XLogP4.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone (CID 45192687) is (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone is COc1cccc(CC(C2CCN(C(=O)c3cccc(F)c3)CC2)N(C)Cc2ccccn2)c1.
What is the InChIKey of (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone?
The InChIKey is RSQHLHLBMAEFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-31(20-25-10-3-4-14-30-25)27(18-21-7-5-11-26(17-21)34-2)22-12-15-32(16-13-22)28(33)23-8-6-9-24(29)19-23/h3-11,14,17,19,22,27H,12-13,15-16,18,20H2,1-2H3.
What are the key properties of (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone?
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone has a molecular weight of 461.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 45192687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).