2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C29H36F4N4O3 — CID 139208339

IUPAC2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C29H36F4N4O3/c1-3-36-9-11-37(12-10-36)18-21-7-8-23(16-24(21)29(31,32)33)35-27(38)15-20-6-5-19(13-25(20)30)22-14-26(40-4-2)28(39)34-17-22/h5-8,13,16,22,26H,3-4,9-12,14-15,17-18H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyNNQIIGZORBQLJP-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.17
Rot. Bonds9

About 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139208339) has the molecular formula C29H36F4N4O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID139208339
Molecular FormulaC29H36F4N4O3
Molecular Weight564.62 g/mol
Exact Mass564.27
IUPAC Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C29H36F4N4O3/c1-3-36-9-11-37(12-10-36)18-21-7-8-23(16-24(21)29(31,32)33)35-27(38)15-20-6-5-19(13-25(20)30)22-14-26(40-4-2)28(39)34-17-22/h5-8,13,16,22,26H,3-4,9-12,14-15,17-18H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyNNQIIGZORBQLJP-UHFFFAOYSA-N
XLogP4.17
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 139208339) is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is CCOC1CC(c2ccc(CC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)CNC1=O.
What is the InChIKey of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NNQIIGZORBQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N4O3/c1-3-36-9-11-37(12-10-36)18-21-7-8-23(16-24(21)29(31,32)33)35-27(38)15-20-6-5-19(13-25(20)30)22-14-26(40-4-2)28(39)34-17-22/h5-8,13,16,22,26H,3-4,9-12,14-15,17-18H2,1-2H3,(H,34,39)(H,35,38).
What are the key properties of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 564.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139208339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).