3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

C20H27FN4O2 — CID 45251693

IUPAC3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H27FN4O2/c1-15-17(13-24(3)22-15)12-23(2)14-20(27)9-4-10-25(19(20)26)11-16-5-7-18(21)8-6-16/h5-8,13,27H,4,9-12,14H2,1-3H3
InChIKeyDXKQCGOTUDKJBP-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.85
Rot. Bonds6

About 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45251693) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID45251693
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H27FN4O2/c1-15-17(13-24(3)22-15)12-23(2)14-20(27)9-4-10-25(19(20)26)11-16-5-7-18(21)8-6-16/h5-8,13,27H,4,9-12,14H2,1-3H3
InChIKeyDXKQCGOTUDKJBP-UHFFFAOYSA-N
XLogP1.85
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one (CID 45251693) is 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is Cc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is DXKQCGOTUDKJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-15-17(13-24(3)22-15)12-23(2)14-20(27)9-4-10-25(19(20)26)11-16-5-7-18(21)8-6-16/h5-8,13,27H,4,9-12,14H2,1-3H3.
What are the key properties of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one?
3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 374.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45251693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).