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

C25H22F2N4O5 — CID 46084200

IUPACN-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F2N4O5/c26-25(27)36-18-6-3-16(4-7-18)24(33)31-12-10-30(11-13-31)22-19(2-1-9-28-22)29-23(32)17-5-8-20-21(14-17)35-15-34-20/h1-9,14,25H,10-13,15H2,(H,29,32)
InChIKeyYPFWEDDXMMWVNR-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.63
Rot. Bonds6

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

N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46084200) has the molecular formula C25H22F2N4O5 and a molecular weight of 496.47 g/mol. Its IUPAC name is N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46084200
Molecular FormulaC25H22F2N4O5
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC NameN-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H22F2N4O5/c26-25(27)36-18-6-3-16(4-7-18)24(33)31-12-10-30(11-13-31)22-19(2-1-9-28-22)29-23(32)17-5-8-20-21(14-17)35-15-34-20/h1-9,14,25H,10-13,15H2,(H,29,32)
InChIKeyYPFWEDDXMMWVNR-UHFFFAOYSA-N
XLogP3.63
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-(2-Pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 591105
Aminopyrimidine amide, 20
CID 16118324
Aminopyrimidine amide, 32
CID 24823740
Aminopyrimidine amide, 33
CID 24823898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylcarbonyl)-2-piperazineacetamide
CID 16114868
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
N-(4-methylpyridin-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1116221
N-(3-methyl-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 3413292
N-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 16381507
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(4-methoxybenzyl)pyrimidine
CID 44588468
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 46084200) is N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccnc1N1CCN(C(=O)c2ccc(OC(F)F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YPFWEDDXMMWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O5/c26-25(27)36-18-6-3-16(4-7-18)24(33)31-12-10-30(11-13-31)22-19(2-1-9-28-22)29-23(32)17-5-8-20-21(14-17)35-15-34-20/h1-9,14,25H,10-13,15H2,(H,29,32).
What are the key properties of N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46084200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).