[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C39H38F6N4O2 — CID 10952634

IUPAC[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(=C3c4ccccc4CCn4c(CO)cnc43)CC2)CC1Cc1ccccc1
InChIInChI=1S/C39H38F6N4O2/c40-38(41,42)29-19-28(20-30(21-29)39(43,44)45)37(51)49-17-13-31(22-32(49)18-25-6-2-1-3-7-25)47-14-10-27(11-15-47)35-34-9-5-4-8-26(34)12-16-48-33(24-50)23-46-36(35)48/h1-9,19-21,23,31-32,50H,10-18,22,24H2
InChIKeyHBMADVLZPDGXLH-UHFFFAOYSA-N
MW708.75 g/mol
LogP7.78
Rot. Bonds5

About [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 10952634) has the molecular formula C39H38F6N4O2 and a molecular weight of 708.75 g/mol. Its IUPAC name is [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID10952634
Molecular FormulaC39H38F6N4O2
Molecular Weight708.75 g/mol
Exact Mass708.29
IUPAC Name[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(=C3c4ccccc4CCn4c(CO)cnc43)CC2)CC1Cc1ccccc1
InChIInChI=1S/C39H38F6N4O2/c40-38(41,42)29-19-28(20-30(21-29)39(43,44)45)37(51)49-17-13-31(22-32(49)18-25-6-2-1-3-7-25)47-14-10-27(11-15-47)35-34-9-5-4-8-26(34)12-16-48-33(24-50)23-46-36(35)48/h1-9,19-21,23,31-32,50H,10-18,22,24H2
InChIKeyHBMADVLZPDGXLH-UHFFFAOYSA-N
XLogP7.78
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 10952634) is [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(N2CCC(=C3c4ccccc4CCn4c(CO)cnc43)CC2)CC1Cc1ccccc1.
What is the InChIKey of [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is HBMADVLZPDGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F6N4O2/c40-38(41,42)29-19-28(20-30(21-29)39(43,44)45)37(51)49-17-13-31(22-32(49)18-25-6-2-1-3-7-25)47-14-10-27(11-15-47)35-34-9-5-4-8-26(34)12-16-48-33(24-50)23-46-36(35)48/h1-9,19-21,23,31-32,50H,10-18,22,24H2.
What are the key properties of [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 708.75 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-[3-(hydroxymethyl)-5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10952634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).