1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone

C34H36F6N4O2 — CID 15887536

IUPAC1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C34H36F6N4O2/c35-33(36,37)27-17-25(18-28(20-27)34(38,39)40)19-31(45)43-15-16-44(30(23-43)26-9-5-2-6-10-26)32(46)21-41-29-11-13-42(14-12-29)22-24-7-3-1-4-8-24/h1-10,17-18,20,29-30,41H,11-16,19,21-23H2
InChIKeyIORNNFZUEYOWBO-UHFFFAOYSA-N
MW646.68 g/mol
LogP5.93
Rot. Bonds8

About 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone

1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone (PubChem CID 15887536) has the molecular formula C34H36F6N4O2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
PubChem CID15887536
Molecular FormulaC34H36F6N4O2
Molecular Weight646.68 g/mol
Exact Mass646.27
IUPAC Name1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C34H36F6N4O2/c35-33(36,37)27-17-25(18-28(20-27)34(38,39)40)19-31(45)43-15-16-44(30(23-43)26-9-5-2-6-10-26)32(46)21-41-29-11-13-42(14-12-29)22-24-7-3-1-4-8-24/h1-10,17-18,20,29-30,41H,11-16,19,21-23H2
InChIKeyIORNNFZUEYOWBO-UHFFFAOYSA-N
XLogP5.93
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone (CID 15887536) is 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
The InChIKey is IORNNFZUEYOWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O2/c35-33(36,37)27-17-25(18-28(20-27)34(38,39)40)19-31(45)43-15-16-44(30(23-43)26-9-5-2-6-10-26)32(46)21-41-29-11-13-42(14-12-29)22-24-7-3-1-4-8-24/h1-10,17-18,20,29-30,41H,11-16,19,21-23H2.
What are the key properties of 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone?
1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone has a molecular weight of 646.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1-benzylpiperidin-4-yl)amino]acetyl]-3-phenylpiperazin-1-yl]-2-[3,5-bis(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 15887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).