4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

C39H32F6N8O8 — CID 159292600

IUPAC4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)CCCO)ccc21.Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O4.C18H13F3N4O4/c1-28-16-7-4-12(17(30)3-2-8-29)9-15(16)25-19(28)27-20-26-14-6-5-13(10-18(14)32-20)31-11-21(22,23)24;1-25-13-5-2-9(15(26)27)6-12(13)22-16(25)24-17-23-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h4-7,9-10,29H,2-3,8,11H2,1H3,(H,25,26,27);2-7H,8H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyLAHUULDEQGFASL-UHFFFAOYSA-N
MW854.72 g/mol
LogP8.45
Rot. Bonds13

About 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid

4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 159292600) has the molecular formula C39H32F6N8O8 and a molecular weight of 854.72 g/mol. Its IUPAC name is 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
PubChem CID159292600
Molecular FormulaC39H32F6N8O8
Molecular Weight854.72 g/mol
Exact Mass854.22
IUPAC Name4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid
SMILESCn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)CCCO)ccc21.Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19F3N4O4.C18H13F3N4O4/c1-28-16-7-4-12(17(30)3-2-8-29)9-15(16)25-19(28)27-20-26-14-6-5-13(10-18(14)32-20)31-11-21(22,23)24;1-25-13-5-2-9(15(26)27)6-12(13)22-16(25)24-17-23-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h4-7,9-10,29H,2-3,8,11H2,1H3,(H,25,26,27);2-7H,8H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyLAHUULDEQGFASL-UHFFFAOYSA-N
XLogP8.45
TPSA204.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.72
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 155786959
US12187713, Example 160
CID 155038345
US12187713, Example 295
CID 155038511
US12187713, Example 298
CID 155038574
US12187713, Example 301
CID 155038575
US12187713, Example 300
CID 155038577
US20240051952, Example 71
CID 155083571
US20240051952, Example 126
CID 155083592
US20240051952, Example 49
CID 155083602
US20240051952, Example 99
CID 155083613
US20240051952, Example 62
CID 155083614
US20240051952, Example 64
CID 155083624

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 159292600) is 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)CCCO)ccc21.Cn1c(Nc2nc3ccc(OCC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is LAHUULDEQGFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4.C18H13F3N4O4/c1-28-16-7-4-12(17(30)3-2-8-29)9-15(16)25-19(28)27-20-26-14-6-5-13(10-18(14)32-20)31-11-21(22,23)24;1-25-13-5-2-9(15(26)27)6-12(13)22-16(25)24-17-23-11-4-3-10(7-14(11)29-17)28-8-18(19,20)21/h4-7,9-10,29H,2-3,8,11H2,1H3,(H,25,26,27);2-7H,8H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid?
4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 854.72 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]butan-1-one;1-methyl-2-[[6-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159292600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).