(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

C25H17Cl2F3N2O5 — CID 56925892

IUPAC(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIInChI=1S/C25H17Cl2F3N2O5/c1-13(23(34)35)37-21-10-14(2-8-18(21)27)12-31-20-11-16(25(28,29)30)5-9-19(20)32(24(31)36)22(33)15-3-6-17(26)7-4-15/h2-11,13H,12H2,1H3,(H,34,35)/t13-/m1/s1
InChIKeyQADHKMUZJTZANQ-CYBMUJFWSA-N
MW553.32 g/mol
LogP5.72
Rot. Bonds6

About (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 56925892) has the molecular formula C25H17Cl2F3N2O5 and a molecular weight of 553.32 g/mol. Its IUPAC name is (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID56925892
Molecular FormulaC25H17Cl2F3N2O5
Molecular Weight553.32 g/mol
Exact Mass552.05
IUPAC Name(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O
InChIInChI=1S/C25H17Cl2F3N2O5/c1-13(23(34)35)37-21-10-14(2-8-18(21)27)12-31-20-11-16(25(28,29)30)5-9-19(20)32(24(31)36)22(33)15-3-6-17(26)7-4-15/h2-11,13H,12H2,1H3,(H,34,35)/t13-/m1/s1
InChIKeyQADHKMUZJTZANQ-CYBMUJFWSA-N
XLogP5.72
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 56925892) is (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is C[C@@H](Oc1cc(Cn2c(=O)n(C(=O)c3ccc(Cl)cc3)c3ccc(C(F)(F)F)cc32)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is QADHKMUZJTZANQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O5/c1-13(23(34)35)37-21-10-14(2-8-18(21)27)12-31-20-11-16(25(28,29)30)5-9-19(20)32(24(31)36)22(33)15-3-6-17(26)7-4-15/h2-11,13H,12H2,1H3,(H,34,35)/t13-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 553.32 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-5-[[3-(4-chlorobenzoyl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 56925892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).