4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid

C27H35F2N3O7 — CID 51354854

IUPAC4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H33F2N3O3.C2H2O4/c26-11-19-32-22-9-7-21(8-10-22)25(31)28-13-3-4-14-29-15-17-30(18-16-29)23-5-1-2-6-24(23)33-20-12-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6)
InChIKeyRTYGHICJPBYBFY-UHFFFAOYSA-N
MW551.59 g/mol
LogP2.87
Rot. Bonds13

About 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid

4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid (PubChem CID 51354854) has the molecular formula C27H35F2N3O7 and a molecular weight of 551.59 g/mol. Its IUPAC name is 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid.

Molecular Properties

Compound Name4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
PubChem CID51354854
Molecular FormulaC27H35F2N3O7
Molecular Weight551.59 g/mol
Exact Mass551.24
IUPAC Name4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H33F2N3O3.C2H2O4/c26-11-19-32-22-9-7-21(8-10-22)25(31)28-13-3-4-14-29-15-17-30(18-16-29)23-5-1-2-6-24(23)33-20-12-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6)
InChIKeyRTYGHICJPBYBFY-UHFFFAOYSA-N
XLogP2.87
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The IUPAC name of 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid (CID 51354854) is 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid.
What is the SMILES notation for 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The canonical SMILES for 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
The InChIKey is RTYGHICJPBYBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O3.C2H2O4/c26-11-19-32-22-9-7-21(8-10-22)25(31)28-13-3-4-14-29-15-17-30(18-16-29)23-5-1-2-6-24(23)33-20-12-27;3-1(4)2(5)6/h1-2,5-10H,3-4,11-20H2,(H,28,31);(H,3,4)(H,5,6).
What are the key properties of 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid?
4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid has a molecular weight of 551.59 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethoxy)-N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]benzamide;oxalic acid is sourced from PubChem (CID 51354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).