11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde

C39H36F6N4O2 — CID 20666267

IUPAC11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCc1ccccc1C2=C1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C2)CC1
InChIInChI=1S/C39H36F6N4O2/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/h1-9,19-21,23-24,31-32H,10-18,22H2/t31-,32-/m1/s1
InChIKeyZEFQXNLYHNTPDZ-ROJLCIKYSA-N
MW706.73 g/mol
LogP8.10
Rot. Bonds5

About 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde

11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde (PubChem CID 20666267) has the molecular formula C39H36F6N4O2 and a molecular weight of 706.73 g/mol. Its IUPAC name is 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
PubChem CID20666267
Molecular FormulaC39H36F6N4O2
Molecular Weight706.73 g/mol
Exact Mass706.27
IUPAC Name11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCc1ccccc1C2=C1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C2)CC1
InChIInChI=1S/C39H36F6N4O2/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/h1-9,19-21,23-24,31-32H,10-18,22H2/t31-,32-/m1/s1
InChIKeyZEFQXNLYHNTPDZ-ROJLCIKYSA-N
XLogP8.10
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.73
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde?
The IUPAC name of 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde (CID 20666267) is 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde.
What is the SMILES notation for 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde?
The canonical SMILES for 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde is O=Cc1cnc2n1CCc1ccccc1C2=C1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccccc3)C2)CC1.
What is the InChIKey of 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde?
The InChIKey is ZEFQXNLYHNTPDZ-ROJLCIKYSA-N. The full InChI is InChI=1S/C39H36F6N4O2/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/h1-9,19-21,23-24,31-32H,10-18,22H2/t31-,32-/m1/s1.
What are the key properties of 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde?
11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde has a molecular weight of 706.73 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-[(2R,4R)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde is sourced from PubChem (CID 20666267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).