4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C52H55F3N10O5S — CID 167598285

IUPAC4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC(=O)N(C)C5)cc(C(F)(F)F)c4)n(C)c3c2)ccn1.Cc1cc(N)cc(C2CC(=O)N(C)C2)c1.Cc1cc(N=C=S)cc(C2CC(=O)N(C)C2)c1
InChIInChI=1S/C27H25F3N6O3.C13H14N2OS.C12H16N2O/c1-15(37)32-24-13-21(6-7-31-24)39-20-4-5-22-23(12-20)36(3)26(34-22)33-19-9-16(8-18(11-19)27(28,29)30)17-10-25(38)35(2)14-17;1-9-3-10(5-12(4-9)14-8-17)11-6-13(16)15(2)7-11;1-8-3-9(5-11(13)4-8)10-6-12(15)14(2)7-10/h4-9,11-13,17H,10,14H2,1-3H3,(H,33,34)(H,31,32,37);3-5,11H,6-7H2,1-2H3;3-5,10H,6-7,13H2,1-2H3
InChIKeyJJJDLZZGUAKWTB-UHFFFAOYSA-N
MW989.14 g/mol
LogP9.63
Rot. Bonds9

About 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 167598285) has the molecular formula C52H55F3N10O5S and a molecular weight of 989.14 g/mol. Its IUPAC name is 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound Name4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID167598285
Molecular FormulaC52H55F3N10O5S
Molecular Weight989.14 g/mol
Exact Mass988.40
IUPAC Name4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC(=O)N(C)C5)cc(C(F)(F)F)c4)n(C)c3c2)ccn1.Cc1cc(N)cc(C2CC(=O)N(C)C2)c1.Cc1cc(N=C=S)cc(C2CC(=O)N(C)C2)c1
InChIInChI=1S/C27H25F3N6O3.C13H14N2OS.C12H16N2O/c1-15(37)32-24-13-21(6-7-31-24)39-20-4-5-22-23(12-20)36(3)26(34-22)33-19-9-16(8-18(11-19)27(28,29)30)17-10-25(38)35(2)14-17;1-9-3-10(5-12(4-9)14-8-17)11-6-13(16)15(2)7-11;1-8-3-9(5-11(13)4-8)10-6-12(15)14(2)7-10/h4-9,11-13,17H,10,14H2,1-3H3,(H,33,34)(H,31,32,37);3-5,11H,6-7H2,1-2H3;3-5,10H,6-7,13H2,1-2H3
InChIKeyJJJDLZZGUAKWTB-UHFFFAOYSA-N
XLogP9.63
TPSA180.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.14
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 167598285) is 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C5CC(=O)N(C)C5)cc(C(F)(F)F)c4)n(C)c3c2)ccn1.Cc1cc(N)cc(C2CC(=O)N(C)C2)c1.Cc1cc(N=C=S)cc(C2CC(=O)N(C)C2)c1.
What is the InChIKey of 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is JJJDLZZGUAKWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3.C13H14N2OS.C12H16N2O/c1-15(37)32-24-13-21(6-7-31-24)39-20-4-5-22-23(12-20)36(3)26(34-22)33-19-9-16(8-18(11-19)27(28,29)30)17-10-25(38)35(2)14-17;1-9-3-10(5-12(4-9)14-8-17)11-6-13(16)15(2)7-11;1-8-3-9(5-11(13)4-8)10-6-12(15)14(2)7-10/h4-9,11-13,17H,10,14H2,1-3H3,(H,33,34)(H,31,32,37);3-5,11H,6-7H2,1-2H3;3-5,10H,6-7,13H2,1-2H3.
What are the key properties of 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 989.14 g/mol, XLogP of 9.63, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methylphenyl)-1-methylpyrrolidin-2-one;4-(3-isothiocyanato-5-methylphenyl)-1-methylpyrrolidin-2-one;N-[4-[3-methyl-2-[3-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 167598285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).