methyl 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-carboxylate

C24H20ClF6N3O5 — CID 59508750

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 59508750) has the molecular formula C24H20ClF6N3O5 and a molecular weight of 579.88 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 59508750
• Molecular Formula: C24H20ClF6N3O5
• Molecular Weight: 579.88 g/mol
• Exact Mass: 579.10
• IUPAC Name: methyl 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-carboxylate
• SMILES: COC(=O)c1cnc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)nc1C(F)(F)F
• InChI: InChI=1S/C24H20ClF6N3O5/c1-11-7-13(10-34(3)19(11)35)22(37,24(29,30)31)12(2)15-6-5-14(8-17(15)25)39-21-32-9-16(20(36)38-4)18(33-21)23(26,27)28/h5-10,12,37H,1-4H3/t12-,22-/m0/s1
• InChIKey: WQRVDXGMRSZIOZ-YTEVENLXSA-N
• XLogP: 5.29
• TPSA: 103.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 59508750) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cnc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)nc1C(F)(F)F.

What is the InChIKey of methyl 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-carboxylate?

The InChIKey is WQRVDXGMRSZIOZ-YTEVENLXSA-N. The full InChI is InChI=1S/C24H20ClF6N3O5/c1-11-7-13(10-34(3)19(11)35)22(37,24(29,30)31)12(2)15-6-5-14(8-17(15)25)39-21-32-9-16(20(36)38-4)18(33-21)23(26,27)28/h5-10,12,37H,1-4H3/t12-,22-/m0/s1.

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 579.88 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 59508750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).