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

C24H36FN5O — CID 126463670

IUPAC2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C24H36FN5O/c1-18-21(16-29(5)26-18)15-28(4)23(14-20-8-6-7-9-22(20)25)19-10-12-30(13-11-19)24(31)17-27(2)3/h6-9,16,19,23H,10-15,17H2,1-5H3
InChIKeyIPSCUJIAUYNNBZ-UHFFFAOYSA-N
MW429.58 g/mol
LogP2.71
Rot. Bonds8

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

2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 126463670) has the molecular formula C24H36FN5O and a molecular weight of 429.58 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
PubChem CID126463670
Molecular FormulaC24H36FN5O
Molecular Weight429.58 g/mol
Exact Mass429.29
IUPAC Name2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone
SMILESCc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C24H36FN5O/c1-18-21(16-29(5)26-18)15-28(4)23(14-20-8-6-7-9-22(20)25)19-10-12-30(13-11-19)24(31)17-27(2)3/h6-9,16,19,23H,10-15,17H2,1-5H3
InChIKeyIPSCUJIAUYNNBZ-UHFFFAOYSA-N
XLogP2.71
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone (CID 126463670) is 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone is Cc1nn(C)cc1CN(C)C(Cc1ccccc1F)C1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is IPSCUJIAUYNNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O/c1-18-21(16-29(5)26-18)15-28(4)23(14-20-8-6-7-9-22(20)25)19-10-12-30(13-11-19)24(31)17-27(2)3/h6-9,16,19,23H,10-15,17H2,1-5H3.
What are the key properties of 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 429.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 126463670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).