5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate

C80H96F2N6O12 — CID 161139538

IUPAC5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate
SMILESC.C1CCOC1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(=O)N1CCOCC1.CO.O=C([O-])Cc1ccccc1.[NH3+]CCC(=O)N1CCOCC1
InChIInChI=1S/C33H34FN3O3.C26H24FNO3.C8H8O2.C7H14N2O2.C4H8O.CH4O.CH4/c1-23(2)31-30(33(39)35-27-11-7-4-8-12-27)29(24-9-5-3-6-10-24)32(25-13-15-26(34)16-14-25)37(31)18-17-28(38)36-19-21-40-22-20-36;1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19;9-8(10)6-7-4-2-1-3-5-7;8-2-1-7(10)9-3-5-11-6-4-9;1-2-4-5-3-1;1-2;/h3-16,23H,17-22H2,1-2H3,(H,35,39);3-17,22-23H,1-2H3,(H,28,31);1-5H,6H2,(H,9,10);1-6,8H2;1-4H2;2H,1H3;1H4
InChIKeyUNGCXWJKIPIFRJ-UHFFFAOYSA-N
MW1371.67 g/mol
LogP11.36
Rot. Bonds20

About 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate

5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate (PubChem CID 161139538) has the molecular formula C80H96F2N6O12 and a molecular weight of 1371.67 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate
PubChem CID161139538
Molecular FormulaC80H96F2N6O12
Molecular Weight1371.67 g/mol
Exact Mass1370.71
IUPAC Name5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate
SMILESC.C1CCOC1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(=O)N1CCOCC1.CO.O=C([O-])Cc1ccccc1.[NH3+]CCC(=O)N1CCOCC1
InChIInChI=1S/C33H34FN3O3.C26H24FNO3.C8H8O2.C7H14N2O2.C4H8O.CH4O.CH4/c1-23(2)31-30(33(39)35-27-11-7-4-8-12-27)29(24-9-5-3-6-10-24)32(25-13-15-26(34)16-14-25)37(31)18-17-28(38)36-19-21-40-22-20-36;1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19;9-8(10)6-7-4-2-1-3-5-7;8-2-1-7(10)9-3-5-11-6-4-9;1-2-4-5-3-1;1-2;/h3-16,23H,17-22H2,1-2H3,(H,35,39);3-17,22-23H,1-2H3,(H,28,31);1-5H,6H2,(H,9,10);1-6,8H2;1-4H2;2H,1H3;1H4
InChIKeyUNGCXWJKIPIFRJ-UHFFFAOYSA-N
XLogP11.36
TPSA253.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.67
LogP ≤ 511.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate (CID 161139538) is 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate is C.C1CCOC1.CC(C)C(=O)C(C(=O)Nc1ccccc1)C(C(=O)c1ccc(F)cc1)c1ccccc1.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(=O)N1CCOCC1.CO.O=C([O-])Cc1ccccc1.[NH3+]CCC(=O)N1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate?
The InChIKey is UNGCXWJKIPIFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3.C26H24FNO3.C8H8O2.C7H14N2O2.C4H8O.CH4O.CH4/c1-23(2)31-30(33(39)35-27-11-7-4-8-12-27)29(24-9-5-3-6-10-24)32(25-13-15-26(34)16-14-25)37(31)18-17-28(38)36-19-21-40-22-20-36;1-17(2)24(29)23(26(31)28-21-11-7-4-8-12-21)22(18-9-5-3-6-10-18)25(30)19-13-15-20(27)16-14-19;9-8(10)6-7-4-2-1-3-5-7;8-2-1-7(10)9-3-5-11-6-4-9;1-2-4-5-3-1;1-2;/h3-16,23H,17-22H2,1-2H3,(H,35,39);3-17,22-23H,1-2H3,(H,28,31);1-5H,6H2,(H,9,10);1-6,8H2;1-4H2;2H,1H3;1H4.
What are the key properties of 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate?
5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate has a molecular weight of 1371.67 g/mol, XLogP of 11.36, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(3-morpholin-4-yl-3-oxopropyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide;methane;methanol;(3-morpholin-4-yl-3-oxopropyl)azanium;oxolane;2-phenylacetate is sourced from PubChem (CID 161139538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).