1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone

C28H33FN4O3 — CID 26282117

IUPAC1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33FN4O3/c1-19-23(17-32(3)30-19)16-31(2)25(14-20-4-7-24(29)8-5-20)21-10-12-33(13-11-21)28(34)22-6-9-26-27(15-22)36-18-35-26/h4-9,15,17,21,25H,10-14,16,18H2,1-3H3/t25-/m0/s1
InChIKeyRQDSZKNUASIRCT-VWLOTQADSA-N
MW492.60 g/mol
LogP4.19
Rot. Bonds7

About 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 26282117) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
PubChem CID26282117
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33FN4O3/c1-19-23(17-32(3)30-19)16-31(2)25(14-20-4-7-24(29)8-5-20)21-10-12-33(13-11-21)28(34)22-6-9-26-27(15-22)36-18-35-26/h4-9,15,17,21,25H,10-14,16,18H2,1-3H3/t25-/m0/s1
InChIKeyRQDSZKNUASIRCT-VWLOTQADSA-N
XLogP4.19
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone (CID 26282117) is 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone is Cc1nn(C)cc1CN(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is RQDSZKNUASIRCT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-19-23(17-32(3)30-19)16-31(2)25(14-20-4-7-24(29)8-5-20)21-10-12-33(13-11-21)28(34)22-6-9-26-27(15-22)36-18-35-26/h4-9,15,17,21,25H,10-14,16,18H2,1-3H3/t25-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 492.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(1S)-1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 26282117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).