(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

C23H32FN3O3 — CID 155062421

IUPAC(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCOC1=CC(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)=NCC1
InChIInChI=1S/C23H32FN3O3/c1-17-4-5-19(14-18(17)2)22(28)27-11-7-23(24,8-12-27)16-25-10-13-30-21-15-20(29-3)6-9-26-21/h4-5,14-15,25H,6-13,16H2,1-3H3
InChIKeyZYTQUXSWGMSGBZ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.19
Rot. Bonds7

About (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone

(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (PubChem CID 155062421) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
PubChem CID155062421
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
SMILESCOC1=CC(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)=NCC1
InChIInChI=1S/C23H32FN3O3/c1-17-4-5-19(14-18(17)2)22(28)27-11-7-23(24,8-12-27)16-25-10-13-30-21-15-20(29-3)6-9-26-21/h4-5,14-15,25H,6-13,16H2,1-3H3
InChIKeyZYTQUXSWGMSGBZ-UHFFFAOYSA-N
XLogP3.19
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone (CID 155062421) is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is COC1=CC(OCCNCC2(F)CCN(C(=O)c3ccc(C)c(C)c3)CC2)=NCC1.
What is the InChIKey of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is ZYTQUXSWGMSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-17-4-5-19(14-18(17)2)22(28)27-11-7-23(24,8-12-27)16-25-10-13-30-21-15-20(29-3)6-9-26-21/h4-5,14-15,25H,6-13,16H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 417.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[(4-methoxy-2,3-dihydropyridin-6-yl)oxy]ethylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155062421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).