(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid

C27H22F3N3O6 — CID 56926185

IUPAC(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C27H22F3N3O6/c1-3-22(25(34)35)38-18-6-4-5-15(11-18)14-32-21-12-16(27(28,29)30)7-10-20(21)33(26(32)36)24-19-9-8-17(37-2)13-23(19)39-31-24/h4-13,22H,3,14H2,1-2H3,(H,34,35)/t22-/m1/s1
InChIKeyGPSIAMKGPQDROJ-JOCHJYFZSA-N
MW541.48 g/mol
LogP5.25
Rot. Bonds8

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

(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 56926185) has the molecular formula C27H22F3N3O6 and a molecular weight of 541.48 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid
PubChem CID56926185
Molecular FormulaC27H22F3N3O6
Molecular Weight541.48 g/mol
Exact Mass541.15
IUPAC Name(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid
SMILESCC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C27H22F3N3O6/c1-3-22(25(34)35)38-18-6-4-5-15(11-18)14-32-21-12-16(27(28,29)30)7-10-20(21)33(26(32)36)24-19-9-8-17(37-2)13-23(19)39-31-24/h4-13,22H,3,14H2,1-2H3,(H,34,35)/t22-/m1/s1
InChIKeyGPSIAMKGPQDROJ-JOCHJYFZSA-N
XLogP5.25
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid?
The IUPAC name of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid (CID 56926185) is (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid is CC[C@@H](Oc1cccc(Cn2c(=O)n(-c3noc4cc(OC)ccc34)c3ccc(C(F)(F)F)cc32)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid?
The InChIKey is GPSIAMKGPQDROJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22F3N3O6/c1-3-22(25(34)35)38-18-6-4-5-15(11-18)14-32-21-12-16(27(28,29)30)7-10-20(21)33(26(32)36)24-19-9-8-17(37-2)13-23(19)39-31-24/h4-13,22H,3,14H2,1-2H3,(H,34,35)/t22-/m1/s1.
What are the key properties of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid?
(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid has a molecular weight of 541.48 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 56926185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).