2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline

C49H53F3N8O10 — CID 173366684

IUPAC2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C7H5F3N2O2.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-3H,11H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBMUIRUOLGMIPPJ-UHFFFAOYSA-N
MW971.00 g/mol
LogP6.57
Rot. Bonds10

About 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline

2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline (PubChem CID 173366684) has the molecular formula C49H53F3N8O10 and a molecular weight of 971.00 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline
PubChem CID173366684
Molecular FormulaC49H53F3N8O10
Molecular Weight971.00 g/mol
Exact Mass970.38
IUPAC Name2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C19H21N3O.C7H5F3N2O2.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-3H,11H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBMUIRUOLGMIPPJ-UHFFFAOYSA-N
XLogP6.57
TPSA259.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.00
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline (CID 173366684) is 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline is Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is BMUIRUOLGMIPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N3O.C7H5F3N2O2.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-3H,11H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline?
2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 971.00 g/mol, XLogP of 6.57, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 173366684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).