5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid

C25H20Cl2F3N3O5 — CID 46927392

IUPAC5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C25H20Cl2F3N3O5/c1-12(16-6-5-15(10-17(16)26)38-21-18(27)8-13(11-31-21)22(34)35)24(37,25(28,29)30)14-4-7-19-20(9-14)33(3)23(36)32(19)2/h4-12,37H,1-3H3,(H,34,35)/t12-,24-/m1/s1
InChIKeyBKUAGVCOOGAANM-OIRASMEMSA-N
MW570.35 g/mol
LogP5.62
Rot. Bonds6

About 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid

5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 46927392) has the molecular formula C25H20Cl2F3N3O5 and a molecular weight of 570.35 g/mol. Its IUPAC name is 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
PubChem CID46927392
Molecular FormulaC25H20Cl2F3N3O5
Molecular Weight570.35 g/mol
Exact Mass569.07
IUPAC Name5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid
SMILESC[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C25H20Cl2F3N3O5/c1-12(16-6-5-15(10-17(16)26)38-21-18(27)8-13(11-31-21)22(34)35)24(37,25(28,29)30)14-4-7-19-20(9-14)33(3)23(36)32(19)2/h4-12,37H,1-3H3,(H,34,35)/t12-,24-/m1/s1
InChIKeyBKUAGVCOOGAANM-OIRASMEMSA-N
XLogP5.62
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.35
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid (CID 46927392) is 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid is C[C@H](c1ccc(Oc2ncc(C(=O)O)cc2Cl)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is BKUAGVCOOGAANM-OIRASMEMSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O5/c1-12(16-6-5-15(10-17(16)26)38-21-18(27)8-13(11-31-21)22(34)35)24(37,25(28,29)30)14-4-7-19-20(9-14)33(3)23(36)32(19)2/h4-12,37H,1-3H3,(H,34,35)/t12-,24-/m1/s1.
What are the key properties of 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid?
5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 570.35 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 46927392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).