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

C23H18ClF6N3O5 — CID 59508682

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

2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 59508682) has the molecular formula C23H18ClF6N3O5 and a molecular weight of 565.85 g/mol. Its IUPAC name is 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• PubChem CID: 59508682
• Molecular Formula: C23H18ClF6N3O5
• Molecular Weight: 565.85 g/mol
• Exact Mass: 565.08
• IUPAC Name: 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• SMILES: Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ncc(C(=O)O)c(C(F)(F)F)n3)cc2Cl)C(F)(F)F)cn(C)c1=O
• InChI: InChI=1S/C23H18ClF6N3O5/c1-10-6-12(9-33(3)18(10)34)21(37,23(28,29)30)11(2)14-5-4-13(7-16(14)24)38-20-31-8-15(19(35)36)17(32-20)22(25,26)27/h4-9,11,37H,1-3H3,(H,35,36)/t11-,21-/m0/s1
• InChIKey: FXZQFCHGNIXZLZ-MQJDWESPSA-N
• XLogP: 5.20
• TPSA: 114.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.85
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 59508682) is 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ncc(C(=O)O)c(C(F)(F)F)n3)cc2Cl)C(F)(F)F)cn(C)c1=O.

What is the InChIKey of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

The InChIKey is FXZQFCHGNIXZLZ-MQJDWESPSA-N. The full InChI is InChI=1S/C23H18ClF6N3O5/c1-10-6-12(9-33(3)18(10)34)21(37,23(28,29)30)11(2)14-5-4-13(7-16(14)24)38-20-31-8-15(19(35)36)17(32-20)22(25,26)27/h4-9,11,37H,1-3H3,(H,35,36)/t11-,21-/m0/s1.

What are the key properties of 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?

2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 565.85 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59508682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).