1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

C30H30F3N3O4 — CID 71458189

IUPAC1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2-c2ccccc2)C(=O)CN1CC1CCNCC1
InChIInChI=1S/C28H29N3O2.C2HF3O2/c32-27-20-30(18-21-14-16-29-17-15-21)28(33)25-12-6-7-13-26(25)31(27)19-23-10-4-5-11-24(23)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-13,21,29H,14-20H2;(H,6,7)
InChIKeyABQGGHBPLABOKL-UHFFFAOYSA-N
MW553.58 g/mol
LogP4.98
Rot. Bonds5

About 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid

1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 71458189) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID71458189
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2-c2ccccc2)C(=O)CN1CC1CCNCC1
InChIInChI=1S/C28H29N3O2.C2HF3O2/c32-27-20-30(18-21-14-16-29-17-15-21)28(33)25-12-6-7-13-26(25)31(27)19-23-10-4-5-11-24(23)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-13,21,29H,14-20H2;(H,6,7)
InChIKeyABQGGHBPLABOKL-UHFFFAOYSA-N
XLogP4.98
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid (CID 71458189) is 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2ccccc2N(Cc2ccccc2-c2ccccc2)C(=O)CN1CC1CCNCC1.
What is the InChIKey of 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is ABQGGHBPLABOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2.C2HF3O2/c32-27-20-30(18-21-14-16-29-17-15-21)28(33)25-12-6-7-13-26(25)31(27)19-23-10-4-5-11-24(23)22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-13,21,29H,14-20H2;(H,6,7).
What are the key properties of 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid?
1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylphenyl)methyl]-4-(piperidin-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71458189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).