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

C40H38F6N4O3 — CID 21189672

IUPACmethyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
SMILESCOC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)C2)CC1
InChIInChI=1S/C40H38F6N4O3/c1-53-38(52)34-24-47-36-35(33-10-6-5-9-26(33)13-17-50(34)36)27-11-15-48(16-12-27)31-14-18-49(32(23-31)19-25-7-3-2-4-8-25)37(51)28-20-29(39(41,42)43)22-30(21-28)40(44,45)46/h2-10,20-22,24,31-32H,11-19,23H2,1H3
InChIKeyOOECMAGCIUMNLO-UHFFFAOYSA-N
MW736.76 g/mol
LogP8.08
Rot. Bonds5

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

methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate (PubChem CID 21189672) has the molecular formula C40H38F6N4O3 and a molecular weight of 736.76 g/mol. Its IUPAC name is methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
PubChem CID21189672
Molecular FormulaC40H38F6N4O3
Molecular Weight736.76 g/mol
Exact Mass736.28
IUPAC Namemethyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
SMILESCOC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)C2)CC1
InChIInChI=1S/C40H38F6N4O3/c1-53-38(52)34-24-47-36-35(33-10-6-5-9-26(33)13-17-50(34)36)27-11-15-48(16-12-27)31-14-18-49(32(23-31)19-25-7-3-2-4-8-25)37(51)28-20-29(39(41,42)43)22-30(21-28)40(44,45)46/h2-10,20-22,24,31-32H,11-19,23H2,1H3
InChIKeyOOECMAGCIUMNLO-UHFFFAOYSA-N
XLogP8.08
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.76
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate?
The IUPAC name of methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate (CID 21189672) is methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate.
What is the SMILES notation for methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate?
The canonical SMILES for methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate is COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)C2)CC1.
What is the InChIKey of methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate?
The InChIKey is OOECMAGCIUMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F6N4O3/c1-53-38(52)34-24-47-36-35(33-10-6-5-9-26(33)13-17-50(34)36)27-11-15-48(16-12-27)31-14-18-49(32(23-31)19-25-7-3-2-4-8-25)37(51)28-20-29(39(41,42)43)22-30(21-28)40(44,45)46/h2-10,20-22,24,31-32H,11-19,23H2,1H3.
What are the key properties of methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate?
methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate has a molecular weight of 736.76 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[1-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate is sourced from PubChem (CID 21189672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).