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

C26H20ClF6N3O5 — CID 59507326

IUPAC6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H20ClF6N3O5/c1-12(24(40,26(31,32)33)13-4-8-18-19(10-13)36(3)23(39)35(18)2)15-6-5-14(11-17(15)27)41-20-9-7-16(22(37)38)21(34-20)25(28,29)30/h4-12,40H,1-3H3,(H,37,38)/t12-,24-/m0/s1
InChIKeyQZWHITSUTJOBHP-MCFWBGNESA-N
MW603.90 g/mol
LogP5.99
Rot. Bonds6

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

6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 59507326) has the molecular formula C26H20ClF6N3O5 and a molecular weight of 603.90 g/mol. Its IUPAC name is 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID59507326
Molecular FormulaC26H20ClF6N3O5
Molecular Weight603.90 g/mol
Exact Mass603.10
IUPAC Name6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
InChIInChI=1S/C26H20ClF6N3O5/c1-12(24(40,26(31,32)33)13-4-8-18-19(10-13)36(3)23(39)35(18)2)15-6-5-14(11-17(15)27)41-20-9-7-16(22(37)38)21(34-20)25(28,29)30/h4-12,40H,1-3H3,(H,37,38)/t12-,24-/m0/s1
InChIKeyQZWHITSUTJOBHP-MCFWBGNESA-N
XLogP5.99
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.90
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 59507326) is 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@@H](c1ccc(Oc2ccc(C(=O)O)c(C(F)(F)F)n2)cc1Cl)[C@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.
What is the InChIKey of 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is QZWHITSUTJOBHP-MCFWBGNESA-N. The full InChI is InChI=1S/C26H20ClF6N3O5/c1-12(24(40,26(31,32)33)13-4-8-18-19(10-13)36(3)23(39)35(18)2)15-6-5-14(11-17(15)27)41-20-9-7-16(22(37)38)21(34-20)25(28,29)30/h4-12,40H,1-3H3,(H,37,38)/t12-,24-/m0/s1.
What are the key properties of 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 603.90 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59507326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).