N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

C34H32Cl2FN5O5 — CID 11520362

IUPACN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1
InChIInChI=1S/C34H32Cl2FN5O5/c1-2-41(20-33(43)42-13-11-40(12-14-42)19-22-3-8-30-31(15-22)46-21-45-30)25-6-9-29(28(37)17-25)47-32-10-5-24(18-38-32)39-34(44)23-4-7-26(35)27(36)16-23/h3-10,15-18H,2,11-14,19-21H2,1H3,(H,39,44)
InChIKeyXCKZLGMOEKSFMV-UHFFFAOYSA-N
MW680.56 g/mol
LogP6.47
Rot. Bonds10

About N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (PubChem CID 11520362) has the molecular formula C34H32Cl2FN5O5 and a molecular weight of 680.56 g/mol. Its IUPAC name is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
PubChem CID11520362
Molecular FormulaC34H32Cl2FN5O5
Molecular Weight680.56 g/mol
Exact Mass679.18
IUPAC NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1
InChIInChI=1S/C34H32Cl2FN5O5/c1-2-41(20-33(43)42-13-11-40(12-14-42)19-22-3-8-30-31(15-22)46-21-45-30)25-6-9-29(28(37)17-25)47-32-10-5-24(18-38-32)39-34(44)23-4-7-26(35)27(36)16-23/h3-10,15-18H,2,11-14,19-21H2,1H3,(H,39,44)
InChIKeyXCKZLGMOEKSFMV-UHFFFAOYSA-N
XLogP6.47
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (CID 11520362) is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1.
What is the InChIKey of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The InChIKey is XCKZLGMOEKSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2FN5O5/c1-2-41(20-33(43)42-13-11-40(12-14-42)19-22-3-8-30-31(15-22)46-21-45-30)25-6-9-29(28(37)17-25)47-32-10-5-24(18-38-32)39-34(44)23-4-7-26(35)27(36)16-23/h3-10,15-18H,2,11-14,19-21H2,1H3,(H,39,44).
What are the key properties of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide has a molecular weight of 680.56 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 11520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).