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

C23H21ClF3N3O5 — CID 59508586

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]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]pyrimidine-5-carboxylate (PubChem CID 59508586) has the molecular formula C23H21ClF3N3O5 and a molecular weight of 511.88 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]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]pyrimidine-5-carboxylate
• PubChem CID: 59508586
• Molecular Formula: C23H21ClF3N3O5
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.11
• 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]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)nc1
• InChI: InChI=1S/C23H21ClF3N3O5/c1-12-7-15(11-30(3)19(12)31)22(33,23(25,26)27)13(2)17-6-5-16(8-18(17)24)35-21-28-9-14(10-29-21)20(32)34-4/h5-11,13,33H,1-4H3/t13-,22-/m0/s1
• InChIKey: OOTBOLUHCYFIIE-XMHCIUCPSA-N
• XLogP: 4.27
• TPSA: 103.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	4.27
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]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]pyrimidine-5-carboxylate (CID 59508586) 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]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]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]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)nc1.

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]pyrimidine-5-carboxylate?

The InChIKey is OOTBOLUHCYFIIE-XMHCIUCPSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5/c1-12-7-15(11-30(3)19(12)31)22(33,23(25,26)27)13(2)17-6-5-16(8-18(17)24)35-21-28-9-14(10-29-21)20(32)34-4/h5-11,13,33H,1-4H3/t13-,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]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]pyrimidine-5-carboxylate has a molecular weight of 511.88 g/mol, XLogP of 4.27, 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]pyrimidine-5-carboxylate is sourced from PubChem (CID 59508586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).