4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide

C46H38Cl2F6N8O9 — CID 157053801

IUPAC4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide
SMILESCNC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.O=C(O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O4.C13H13N3O2.C10H7ClF3NO3/c1-28-22(34)19-11-16(7-8-29-19)35-15-4-2-3-13(9-15)30-20(32)12-21(33)31-14-5-6-18(24)17(10-14)23(25,26)27;1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10;11-7-2-1-5(3-6(7)10(12,13)14)15-8(16)4-9(17)18/h2-11H,12H2,1H3,(H,28,34)(H,30,32)(H,31,33);2-8H,14H2,1H3,(H,15,17);1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyAAMYBVJWBUWNBR-UHFFFAOYSA-N
MW1031.75 g/mol
LogP9.46
Rot. Bonds13

About 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide

4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide (PubChem CID 157053801) has the molecular formula C46H38Cl2F6N8O9 and a molecular weight of 1031.75 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide.

Molecular Properties

Compound Name4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide
PubChem CID157053801
Molecular FormulaC46H38Cl2F6N8O9
Molecular Weight1031.75 g/mol
Exact Mass1030.20
IUPAC Name4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide
SMILESCNC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.O=C(O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H18ClF3N4O4.C13H13N3O2.C10H7ClF3NO3/c1-28-22(34)19-11-16(7-8-29-19)35-15-4-2-3-13(9-15)30-20(32)12-21(33)31-14-5-6-18(24)17(10-14)23(25,26)27;1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10;11-7-2-1-5(3-6(7)10(12,13)14)15-8(16)4-9(17)18/h2-11H,12H2,1H3,(H,28,34)(H,30,32)(H,31,33);2-8H,14H2,1H3,(H,15,17);1-3H,4H2,(H,15,16)(H,17,18)
InChIKeyAAMYBVJWBUWNBR-UHFFFAOYSA-N
XLogP9.46
TPSA253.06 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.75
LogP ≤ 59.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The IUPAC name of 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide (CID 157053801) is 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide.
What is the SMILES notation for 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The canonical SMILES for 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide is CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CNC(=O)c1cc(Oc2cccc(NC(=O)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.O=C(O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide?
The InChIKey is AAMYBVJWBUWNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4.C13H13N3O2.C10H7ClF3NO3/c1-28-22(34)19-11-16(7-8-29-19)35-15-4-2-3-13(9-15)30-20(32)12-21(33)31-14-5-6-18(24)17(10-14)23(25,26)27;1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10;11-7-2-1-5(3-6(7)10(12,13)14)15-8(16)4-9(17)18/h2-11H,12H2,1H3,(H,28,34)(H,30,32)(H,31,33);2-8H,14H2,1H3,(H,15,17);1-3H,4H2,(H,15,16)(H,17,18).
What are the key properties of 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide?
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide has a molecular weight of 1031.75 g/mol, XLogP of 9.46, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropanoic acid;N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide is sourced from PubChem (CID 157053801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).