N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C25H23FN4O5 — CID 46084184

IUPACN-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ncccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1F
InChIInChI=1S/C25H23FN4O5/c1-33-20-6-5-17(13-18(20)26)25(32)30-11-9-29(10-12-30)23-19(3-2-8-27-23)28-24(31)16-4-7-21-22(14-16)35-15-34-21/h2-8,13-14H,9-12,15H2,1H3,(H,28,31)
InChIKeyIJJGOOUBMPPMPT-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.17
Rot. Bonds5

About N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46084184) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46084184
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(c3ncccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1F
InChIInChI=1S/C25H23FN4O5/c1-33-20-6-5-17(13-18(20)26)25(32)30-11-9-29(10-12-30)23-19(3-2-8-27-23)28-24(31)16-4-7-21-22(14-16)35-15-34-21/h2-8,13-14H,9-12,15H2,1H3,(H,28,31)
InChIKeyIJJGOOUBMPPMPT-UHFFFAOYSA-N
XLogP3.17
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 46084184) is N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(C(=O)N2CCN(c3ncccc3NC(=O)c3ccc4c(c3)OCO4)CC2)cc1F.
What is the InChIKey of N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IJJGOOUBMPPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-33-20-6-5-17(13-18(20)26)25(32)30-11-9-29(10-12-30)23-19(3-2-8-27-23)28-24(31)16-4-7-21-22(14-16)35-15-34-21/h2-8,13-14H,9-12,15H2,1H3,(H,28,31).
What are the key properties of N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46084184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).