1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione

C83H93F3N4O12 — CID 158367749

About 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione

1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione (PubChem CID 158367749) has the molecular formula C83H93F3N4O12 and a molecular weight of 1395.67 g/mol. Its IUPAC name is 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione.

Molecular Properties

• Compound Name: 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione
• PubChem CID: 158367749
• Molecular Formula: C83H93F3N4O12
• Molecular Weight: 1395.67 g/mol
• Exact Mass: 1394.67
• IUPAC Name: 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione
• SMILES: CC(=O)Cc1ccc(C(=O)Cc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Cc1ccccc1.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Cc1ccccc1.O=C(O)CCCc1ccccc1
• InChI: InChI=1S/C22H21N3O3.C18H24O3.C17H17NO2.C16H19F3O2.C10H12O2/c23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-2-17(20)18(21)13-9-4-3-8-12-16(19)14-15-10-6-5-7-11-15;1-12(19)10-13-6-8-14(9-7-13)17(20)11-15-4-2-3-5-16(15)18;17-16(18,19)15(21)11-7-2-1-6-10-14(20)12-13-8-4-3-5-9-13;11-10(12)8-4-7-9-5-2-1-3-6-9/h1-11,13H,12,14-15,23H2,(H,25,27);5-7,10-11H,2-4,8-9,12-14H2,1H3;2-9H,10-11,18H2,1H3;3-5,8-9H,1-2,6-7,10-12H2;1-3,5-6H,4,7-8H2,(H,11,12)
• InChIKey: GUFUQKHWEUUXTF-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 277.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.67
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione?

The IUPAC name of 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione (CID 158367749) is 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione.

What is the SMILES notation for 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione?

The canonical SMILES for 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione is CC(=O)Cc1ccc(C(=O)Cc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Cc1ccccc1.Nc1ccccc1CC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Cc1ccccc1.O=C(O)CCCc1ccccc1.

What is the InChIKey of 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione?

The InChIKey is GUFUQKHWEUUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C18H24O3.C17H17NO2.C16H19F3O2.C10H12O2/c23-20-6-2-1-5-19(20)12-21(26)18-9-7-16(8-10-18)14-25-22(27)28-15-17-4-3-11-24-13-17;1-2-17(20)18(21)13-9-4-3-8-12-16(19)14-15-10-6-5-7-11-15;1-12(19)10-13-6-8-14(9-7-13)17(20)11-15-4-2-3-5-16(15)18;17-16(18,19)15(21)11-7-2-1-6-10-14(20)12-13-8-4-3-5-9-13;11-10(12)8-4-7-9-5-2-1-3-6-9/h1-11,13H,12,14-15,23H2,(H,25,27);5-7,10-11H,2-4,8-9,12-14H2,1H3;2-9H,10-11,18H2,1H3;3-5,8-9H,1-2,6-7,10-12H2;1-3,5-6H,4,7-8H2,(H,11,12).

What are the key properties of 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione?

1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione has a molecular weight of 1395.67 g/mol, XLogP of 16.39, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-aminophenyl)acetyl]phenyl]propan-2-one;4-phenylbutanoic acid;1-phenyldodecane-2,9,10-trione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate;1,1,1-trifluoro-10-phenyldecane-2,9-dione is sourced from PubChem (CID 158367749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).