4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

C24H29F4N3O — CID 158609842

IUPAC4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-15-9-11-31(12-10-15)23-17(6-8-22(30-23)24(26,27)28)5-7-21(32)16(2)18-3-4-19(14-29)20(25)13-18/h3-4,6,8,13,15-16H,5,7,9-12,14,29H2,1-2H3
InChIKeyPOBUCMGZASJSBD-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.24
Rot. Bonds7

About 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one

4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (PubChem CID 158609842) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
PubChem CID158609842
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-15-9-11-31(12-10-15)23-17(6-8-22(30-23)24(26,27)28)5-7-21(32)16(2)18-3-4-19(14-29)20(25)13-18/h3-4,6,8,13,15-16H,5,7,9-12,14,29H2,1-2H3
InChIKeyPOBUCMGZASJSBD-UHFFFAOYSA-N
XLogP5.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
4-(3-fluorophenyl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58369296
4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 159810448
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
2-cyclobutyl-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 25104001
4-[4-(aminomethyl)-3-methylphenyl]-1-[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158253891
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide
CID 25103754
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25104700

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The IUPAC name of 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one (CID 158609842) is 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one.
What is the SMILES notation for 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The canonical SMILES for 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is CC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CN)c(F)c2)CC1.
What is the InChIKey of 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
The InChIKey is POBUCMGZASJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-15-9-11-31(12-10-15)23-17(6-8-22(30-23)24(26,27)28)5-7-21(32)16(2)18-3-4-19(14-29)20(25)13-18/h3-4,6,8,13,15-16H,5,7,9-12,14,29H2,1-2H3.
What are the key properties of 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one?
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one has a molecular weight of 451.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 158609842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).