2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one

C23H32FN3O — CID 97281951

IUPAC2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1=O
InChIInChI=1S/C23H32FN3O/c1-17-13-25-22(18(2)23(17)28)16-26(3)14-20-5-4-11-27(15-20)12-10-19-6-8-21(24)9-7-19/h6-9,13,20H,4-5,10-12,14-16H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyIQFAUSAQLZSWQU-HXUWFJFHSA-N
MW385.53 g/mol
LogP3.52
Rot. Bonds7

About 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 97281951) has the molecular formula C23H32FN3O and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID97281951
Molecular FormulaC23H32FN3O
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC Name2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1=O
InChIInChI=1S/C23H32FN3O/c1-17-13-25-22(18(2)23(17)28)16-26(3)14-20-5-4-11-27(15-20)12-10-19-6-8-21(24)9-7-19/h6-9,13,20H,4-5,10-12,14-16H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyIQFAUSAQLZSWQU-HXUWFJFHSA-N
XLogP3.52
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 97281951) is 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1=O.
What is the InChIKey of 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is IQFAUSAQLZSWQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H32FN3O/c1-17-13-25-22(18(2)23(17)28)16-26(3)14-20-5-4-11-27(15-20)12-10-19-6-8-21(24)9-7-19/h6-9,13,20H,4-5,10-12,14-16H2,1-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 385.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 97281951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).