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

C33H30Cl2FN5O5 — CID 11621661

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

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (PubChem CID 11621661) has the molecular formula C33H30Cl2FN5O5 and a molecular weight of 666.54 g/mol. Its IUPAC name is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
• PubChem CID: 11621661
• Molecular Formula: C33H30Cl2FN5O5
• Molecular Weight: 666.54 g/mol
• Exact Mass: 665.16
• IUPAC Name: N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
• SMILES: CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c(F)c1
• InChI: InChI=1S/C33H30Cl2FN5O5/c1-39(19-32(42)41-12-10-40(11-13-41)18-21-2-7-29-30(14-21)45-20-44-29)24-5-8-28(27(36)16-24)46-31-9-4-23(17-37-31)38-33(43)22-3-6-25(34)26(35)15-22/h2-9,14-17H,10-13,18-20H2,1H3,(H,38,43)
• InChIKey: UDNKVOHTPKWHCA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (CID 11621661) is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-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]-methylamino]-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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is CN(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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

The InChIKey is UDNKVOHTPKWHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2FN5O5/c1-39(19-32(42)41-12-10-40(11-13-41)18-21-2-7-29-30(14-21)45-20-44-29)24-5-8-28(27(36)16-24)46-31-9-4-23(17-37-31)38-33(43)22-3-6-25(34)26(35)15-22/h2-9,14-17H,10-13,18-20H2,1H3,(H,38,43).

What are the key properties of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide has a molecular weight of 666.54 g/mol, XLogP of 6.08, 9 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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 11621661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).