N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide

C27H28FN3O4 — CID 18574695

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H28FN3O4/c1-33-23-4-2-3-20(15-23)27(32)29-17-24(19-5-10-25-26(16-19)35-18-34-25)31-13-11-30(12-14-31)22-8-6-21(28)7-9-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,29,32)
InChIKeyWDFKKHNNOXFTJQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.86
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide (PubChem CID 18574695) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide
PubChem CID18574695
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H28FN3O4/c1-33-23-4-2-3-20(15-23)27(32)29-17-24(19-5-10-25-26(16-19)35-18-34-25)31-13-11-30(12-14-31)22-8-6-21(28)7-9-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,29,32)
InChIKeyWDFKKHNNOXFTJQ-UHFFFAOYSA-N
XLogP3.86
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide (CID 18574695) is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The InChIKey is WDFKKHNNOXFTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-33-23-4-2-3-20(15-23)27(32)29-17-24(19-5-10-25-26(16-19)35-18-34-25)31-13-11-30(12-14-31)22-8-6-21(28)7-9-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,29,32).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide has a molecular weight of 477.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 18574695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).