(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

C26H19ClF3N3O5 — CID 56925994

IUPAC(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIInChI=1S/C26H19ClF3N3O5/c1-13-3-8-21-17(9-13)23(31-38-21)33-19-7-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-6-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1
InChIKeyFCNCSHGVFAKITJ-CQSZACIVSA-N
MW545.90 g/mol
LogP5.81
Rot. Bonds6

About (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 56925994) has the molecular formula C26H19ClF3N3O5 and a molecular weight of 545.90 g/mol. Its IUPAC name is (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID56925994
Molecular FormulaC26H19ClF3N3O5
Molecular Weight545.90 g/mol
Exact Mass545.10
IUPAC Name(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1
InChIInChI=1S/C26H19ClF3N3O5/c1-13-3-8-21-17(9-13)23(31-38-21)33-19-7-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-6-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1
InChIKeyFCNCSHGVFAKITJ-CQSZACIVSA-N
XLogP5.81
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 56925994) is (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is Cc1ccc2onc(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)c2c1.
What is the InChIKey of (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is FCNCSHGVFAKITJ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H19ClF3N3O5/c1-13-3-8-21-17(9-13)23(31-38-21)33-19-7-5-16(26(28,29)30)11-20(19)32(25(33)36)12-15-4-6-18(27)22(10-15)37-14(2)24(34)35/h3-11,14H,12H2,1-2H3,(H,34,35)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 545.90 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-5-[[3-(5-methyl-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 56925994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).