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

C35H33F4N5O5 — CID 11513126

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

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11513126) has the molecular formula C35H33F4N5O5 and a molecular weight of 679.67 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]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 11513126
• Molecular Formula: C35H33F4N5O5
• Molecular Weight: 679.67 g/mol
• Exact Mass: 679.24
• IUPAC Name: N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
• SMILES: CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1
• InChI: InChI=1S/C35H33F4N5O5/c1-2-43(21-33(45)44-15-13-42(14-16-44)20-23-3-10-30-31(17-23)48-22-47-30)27-9-11-29(28(36)18-27)49-32-12-8-26(19-40-32)41-34(46)24-4-6-25(7-5-24)35(37,38)39/h3-12,17-19H,2,13-16,20-22H2,1H3,(H,41,46)
• InChIKey: VKGPHDJWABVYHZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	6.18
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]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11513126) is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

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]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)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]-4-(trifluoromethyl)benzamide?

The InChIKey is VKGPHDJWABVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4N5O5/c1-2-43(21-33(45)44-15-13-42(14-16-44)20-23-3-10-30-31(17-23)48-22-47-30)27-9-11-29(28(36)18-27)49-32-12-8-26(19-40-32)41-34(46)24-4-6-25(7-5-24)35(37,38)39/h3-12,17-19H,2,13-16,20-22H2,1H3,(H,41,46).

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]-4-(trifluoromethyl)benzamide?

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 679.67 g/mol, XLogP of 6.18, 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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11513126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).