4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide

C84H82F3N9O9 — CID 160910536

IUPAC4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(C#CCF)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(F)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1cccc(C#CCF)c1
InChIInChI=1S/2C29H28FN3O3.C26H26FN3O3/c30-15-5-9-23-8-4-10-25(20-23)29(35)31-21-28(34)33-18-16-32(17-19-33)26-11-13-27(14-12-26)36-22-24-6-2-1-3-7-24;30-16-4-7-23-8-10-25(11-9-23)29(35)31-21-28(34)33-19-17-32(18-20-33)26-12-14-27(15-13-26)36-22-24-5-2-1-3-6-24;27-22-8-6-21(7-9-22)26(32)28-18-25(31)30-16-14-29(15-17-30)23-10-12-24(13-11-23)33-19-20-4-2-1-3-5-20/h1-4,6-8,10-14,20H,15-19,21-22H2,(H,31,35);1-3,5-6,8-15H,16-22H2,(H,31,35);1-13H,14-19H2,(H,28,32)
InChIKeySQSFTKIFSXSBMD-UHFFFAOYSA-N
MW1418.63 g/mol
LogP10.81
Rot. Bonds21

About 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide

4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide (PubChem CID 160910536) has the molecular formula C84H82F3N9O9 and a molecular weight of 1418.63 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
PubChem CID160910536
Molecular FormulaC84H82F3N9O9
Molecular Weight1418.63 g/mol
Exact Mass1417.62
IUPAC Name4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(C#CCF)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(F)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1cccc(C#CCF)c1
InChIInChI=1S/2C29H28FN3O3.C26H26FN3O3/c30-15-5-9-23-8-4-10-25(20-23)29(35)31-21-28(34)33-18-16-32(17-19-33)26-11-13-27(14-12-26)36-22-24-6-2-1-3-7-24;30-16-4-7-23-8-10-25(11-9-23)29(35)31-21-28(34)33-19-17-32(18-20-33)26-12-14-27(15-13-26)36-22-24-5-2-1-3-6-24;27-22-8-6-21(7-9-22)26(32)28-18-25(31)30-16-14-29(15-17-30)23-10-12-24(13-11-23)33-19-20-4-2-1-3-5-20/h1-4,6-8,10-14,20H,15-19,21-22H2,(H,31,35);1-3,5-6,8-15H,16-22H2,(H,31,35);1-13H,14-19H2,(H,28,32)
InChIKeySQSFTKIFSXSBMD-UHFFFAOYSA-N
XLogP10.81
TPSA185.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.63
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide (CID 160910536) is 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(C#CCF)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(F)cc1.O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1cccc(C#CCF)c1.
What is the InChIKey of 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is SQSFTKIFSXSBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28FN3O3.C26H26FN3O3/c30-15-5-9-23-8-4-10-25(20-23)29(35)31-21-28(34)33-18-16-32(17-19-33)26-11-13-27(14-12-26)36-22-24-6-2-1-3-7-24;30-16-4-7-23-8-10-25(11-9-23)29(35)31-21-28(34)33-19-17-32(18-20-33)26-12-14-27(15-13-26)36-22-24-5-2-1-3-6-24;27-22-8-6-21(7-9-22)26(32)28-18-25(31)30-16-14-29(15-17-30)23-10-12-24(13-11-23)33-19-20-4-2-1-3-5-20/h1-4,6-8,10-14,20H,15-19,21-22H2,(H,31,35);1-3,5-6,8-15H,16-22H2,(H,31,35);1-13H,14-19H2,(H,28,32).
What are the key properties of 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide?
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 1418.63 g/mol, XLogP of 10.81, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 160910536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).