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

C24H20ClFN4O4 — CID 46084183

IUPACN-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20ClFN4O4/c25-16-4-5-17(18(26)13-16)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-3-6-20-21(12-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31)
InChIKeyKHJUIUCMHPDNFB-UHFFFAOYSA-N
MW482.90 g/mol
LogP3.82
Rot. Bonds4

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

N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46084183) has the molecular formula C24H20ClFN4O4 and a molecular weight of 482.90 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46084183
Molecular FormulaC24H20ClFN4O4
Molecular Weight482.90 g/mol
Exact Mass482.12
IUPAC NameN-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20ClFN4O4/c25-16-4-5-17(18(26)13-16)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-3-6-20-21(12-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31)
InChIKeyKHJUIUCMHPDNFB-UHFFFAOYSA-N
XLogP3.82
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 46084183) is N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KHJUIUCMHPDNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4/c25-16-4-5-17(18(26)13-16)24(32)30-10-8-29(9-11-30)22-19(2-1-7-27-22)28-23(31)15-3-6-20-21(12-15)34-14-33-20/h1-7,12-13H,8-11,14H2,(H,28,31).
What are the key properties of N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.90 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46084183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).