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

C24H20F2N4O4 — CID 46084428

IUPACN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F2N4O4/c25-17-5-3-16(12-18(17)26)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-4-6-20-21(13-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31)
InChIKeyOQLRFZTXQZTZHM-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.30
Rot. Bonds4

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

N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46084428) has the molecular formula C24H20F2N4O4 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46084428
Molecular FormulaC24H20F2N4O4
Molecular Weight466.44 g/mol
Exact Mass466.15
IUPAC NameN-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20F2N4O4/c25-17-5-3-16(12-18(17)26)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-4-6-20-21(13-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31)
InChIKeyOQLRFZTXQZTZHM-UHFFFAOYSA-N
XLogP3.30
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 46084428) is N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccnc1N1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OQLRFZTXQZTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O4/c25-17-5-3-16(12-18(17)26)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-4-6-20-21(13-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31).
What are the key properties of N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 466.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46084428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).