[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone

C25H35FN4O2 — CID 126466218

IUPAC[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H35FN4O2/c1-18-21(17-29(3)27-18)16-28(2)23(15-20-7-4-5-8-22(20)26)19-10-12-30(13-11-19)25(31)24-9-6-14-32-24/h4-5,7-8,17,19,23-24H,6,9-16H2,1-3H3
InChIKeyPHNXYMDCUDAXHJ-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.33
Rot. Bonds7

About [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone

[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 126466218) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID126466218
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H35FN4O2/c1-18-21(17-29(3)27-18)16-28(2)23(15-20-7-4-5-8-22(20)26)19-10-12-30(13-11-19)25(31)24-9-6-14-32-24/h4-5,7-8,17,19,23-24H,6,9-16H2,1-3H3
InChIKeyPHNXYMDCUDAXHJ-UHFFFAOYSA-N
XLogP3.33
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone (CID 126466218) is [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone is Cc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is PHNXYMDCUDAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-18-21(17-29(3)27-18)16-28(2)23(15-20-7-4-5-8-22(20)26)19-10-12-30(13-11-19)25(31)24-9-6-14-32-24/h4-5,7-8,17,19,23-24H,6,9-16H2,1-3H3.
What are the key properties of [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone?
[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 442.58 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 126466218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).