bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene

C104H97Cl2F18IN14O11 — CID 159890295

About bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene

bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene (PubChem CID 159890295) has the molecular formula C104H97Cl2F18IN14O11 and a molecular weight of 2258.78 g/mol. Its IUPAC name is bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene
• PubChem CID: 159890295
• Molecular Formula: C104H97Cl2F18IN14O11
• Molecular Weight: 2258.78 g/mol
• Exact Mass: 2256.56
• IUPAC Name: bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene
• SMILES: CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.FC(F)(F)c1ccc(I)cc1
• InChI: InChI=1S/C17H13F3N2O2.2C17H15F3N2.2C12H13ClF2N2O2.C12H14F2N2O3.C10H10N2O2.C7H4F3I/c1-2-21-15-8-7-14(22(23)24)9-12(15)10-16(21)11-3-5-13(6-4-11)17(18,19)20;2*1-2-22-15-8-7-14(21)9-12(15)10-16(22)11-3-5-13(6-4-11)17(18,19)20;2*1-6(2)12(19)17-5-7-3-8(10(13)18)9(11(14)15)16-4-7;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;8-7(9,10)5-1-3-6(11)4-2-5/h3-10H,2H2,1H3;2*3-10H,2,21H2,1H3;2*3-4,6,11H,5H2,1-2H3,(H,17,19);3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);3-7H,2H2,1H3;1-4H
• InChIKey: NUQYOUTWMVTOFX-UHFFFAOYSA-N
• XLogP: 28.32
• TPSA: 355.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.78
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene?

The IUPAC name of bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene (CID 159890295) is bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene.

What is the SMILES notation for bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene?

The canonical SMILES for bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cl)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.CCn1c(-c2ccc(C(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.CCn1ccc2cc([N+](=O)[O-])ccc21.FC(F)(F)c1ccc(I)cc1.

What is the InChIKey of bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene?

The InChIKey is NUQYOUTWMVTOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2.2C17H15F3N2.2C12H13ClF2N2O2.C12H14F2N2O3.C10H10N2O2.C7H4F3I/c1-2-21-15-8-7-14(22(23)24)9-12(15)10-16(21)11-3-5-13(6-4-11)17(18,19)20;2*1-2-22-15-8-7-14(21)9-12(15)10-16(22)11-3-5-13(6-4-11)17(18,19)20;2*1-6(2)12(19)17-5-7-3-8(10(13)18)9(11(14)15)16-4-7;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-2-11-6-5-8-7-9(12(13)14)3-4-10(8)11;8-7(9,10)5-1-3-6(11)4-2-5/h3-10H,2H2,1H3;2*3-10H,2,21H2,1H3;2*3-4,6,11H,5H2,1-2H3,(H,17,19);3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);3-7H,2H2,1H3;1-4H.

What are the key properties of bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene?

bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene has a molecular weight of 2258.78 g/mol, XLogP of 28.32, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159890295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).