dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane

C85H81BBr3Cl5Cs2F12N8O14 — CID 157362196

About dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane

dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane (PubChem CID 157362196) has the molecular formula C85H81BBr3Cl5Cs2F12N8O14 and a molecular weight of 2360.20 g/mol. Its IUPAC name is dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane.

Molecular Properties

• Compound Name: dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane
• PubChem CID: 157362196
• Molecular Formula: C85H81BBr3Cl5Cs2F12N8O14
• Molecular Weight: 2360.20 g/mol
• Exact Mass: 2353.99
• IUPAC Name: dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane
• SMILES: BrB(Br)Br.CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(CCCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.COc1ccc(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.COc1ccc(CCCC(=O)O)cc1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CCCc1ccc(O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C24H21ClF3N3O3.C18H17ClF3NO2.C17H15ClF3NO2.C11H14O3.C7H5ClF3N.C7H7ClN2O.CH2O3.BBr3.2Cs.H/c1-29-23(33)21-14-18(11-12-30-21)34-17-8-5-15(6-9-17)3-2-4-22(32)31-16-7-10-20(25)19(13-16)24(26,27)28;1-25-14-8-5-12(6-9-14)3-2-4-17(24)23-13-7-10-16(19)15(11-13)18(20,21)22;18-15-9-6-12(10-14(15)17(19,20)21)22-16(24)3-1-2-11-4-7-13(23)8-5-11;1-14-10-7-5-9(6-8-10)3-2-4-11(12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;1-9-7(11)6-4-5(8)2-3-10-6;2-1-4-3;2-1(3)4;;;/h5-14H,2-4H2,1H3,(H,29,33)(H,31,32);5-11H,2-4H2,1H3,(H,23,24);4-10,23H,1-3H2,(H,22,24);5-8H,2-4H2,1H3,(H,12,13);1-3H,12H2;2-4H,1H3,(H,9,11);1,3H;;;;/q;;;;;;;;2*+1;-1/p-1
• InChIKey: VFYFIQYNBCRCFY-UHFFFAOYSA-M
• XLogP: 17.07
• TPSA: 331.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2360.20
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane?

The IUPAC name of dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane (CID 157362196) is dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane.

What is the SMILES notation for dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane?

The canonical SMILES for dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane is BrB(Br)Br.CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2ccc(CCCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.COc1ccc(CCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.COc1ccc(CCCC(=O)O)cc1.Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CCCc1ccc(O)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane?

The InChIKey is VFYFIQYNBCRCFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21ClF3N3O3.C18H17ClF3NO2.C17H15ClF3NO2.C11H14O3.C7H5ClF3N.C7H7ClN2O.CH2O3.BBr3.2Cs.H/c1-29-23(33)21-14-18(11-12-30-21)34-17-8-5-15(6-9-17)3-2-4-22(32)31-16-7-10-20(25)19(13-16)24(26,27)28;1-25-14-8-5-12(6-9-14)3-2-4-17(24)23-13-7-10-16(19)15(11-13)18(20,21)22;18-15-9-6-12(10-14(15)17(19,20)21)22-16(24)3-1-2-11-4-7-13(23)8-5-11;1-14-10-7-5-9(6-8-10)3-2-4-11(12)13;8-6-2-1-4(12)3-5(6)7(9,10)11;1-9-7(11)6-4-5(8)2-3-10-6;2-1-4-3;2-1(3)4;;;/h5-14H,2-4H2,1H3,(H,29,33)(H,31,32);5-11H,2-4H2,1H3,(H,23,24);4-10,23H,1-3H2,(H,22,24);5-8H,2-4H2,1H3,(H,12,13);1-3H,12H2;2-4H,1H3,(H,9,11);1,3H;;;;/q;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane?

dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane has a molecular weight of 2360.20 g/mol, XLogP of 17.07, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;4-chloro-N-methylpyridine-2-carboxamide;4-chloro-3-(trifluoromethyl)aniline;4-[4-[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutyl]phenoxy]-N-methylpyridine-2-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-hydroxyphenyl)butanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)butanamide;hydride;4-(4-methoxyphenyl)butanoic acid;oxido formate;tribromoborane is sourced from PubChem (CID 157362196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).