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

C24H20ClF3N4O5 — CID 46927391

IUPAC5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid
SMILESC[C@H](c1ccc(Oc2cnc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C24H20ClF3N4O5/c1-12(15-6-5-14(9-16(15)25)37-20-11-29-17(10-30-20)21(33)34)23(36,24(26,27)28)13-4-7-18-19(8-13)32(3)22(35)31(18)2/h4-12,36H,1-3H3,(H,33,34)/t12-,23-/m1/s1
InChIKeyPSOUNJYRTSLMBU-SFDCACGMSA-N
MW536.89 g/mol
LogP4.36
Rot. Bonds6

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

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid (PubChem CID 46927391) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid
PubChem CID46927391
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid
SMILESC[C@H](c1ccc(Oc2cnc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C24H20ClF3N4O5/c1-12(15-6-5-14(9-16(15)25)37-20-11-29-17(10-30-20)21(33)34)23(36,24(26,27)28)13-4-7-18-19(8-13)32(3)22(35)31(18)2/h4-12,36H,1-3H3,(H,33,34)/t12-,23-/m1/s1
InChIKeyPSOUNJYRTSLMBU-SFDCACGMSA-N
XLogP4.36
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid (CID 46927391) is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid is C[C@H](c1ccc(Oc2cnc(C(=O)O)cn2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid?
The InChIKey is PSOUNJYRTSLMBU-SFDCACGMSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-12(15-6-5-14(9-16(15)25)37-20-11-29-17(10-30-20)21(33)34)23(36,24(26,27)28)13-4-7-18-19(8-13)32(3)22(35)31(18)2/h4-12,36H,1-3H3,(H,33,34)/t12-,23-/m1/s1.
What are the key properties of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid?
5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid has a molecular weight of 536.89 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 46927391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).