(3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

C23H22F3N3O3S — CID 163679078

About (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one

(3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (PubChem CID 163679078) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
• PubChem CID: 163679078
• Molecular Formula: C23H22F3N3O3S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.13
• IUPAC Name: (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
• SMILES: Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C23H22F3N3O3S/c1-13(17-10-28-22(29-11-17)23(24,25)26)5-20(30)15-6-16(21-27-9-14(2)33-21)8-19(7-15)32-18-3-4-31-12-18/h6-11,13,18H,3-5,12H2,1-2H3/t13-,18+/m0/s1
• InChIKey: PBNCXAQRLVMELP-SCLBCKFNSA-N
• XLogP: 5.47
• TPSA: 74.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?

The IUPAC name of (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one (CID 163679078) is (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one.

What is the SMILES notation for (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?

The canonical SMILES for (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is Cc1cnc(-c2cc(O[C@@H]3CCOC3)cc(C(=O)C[C@H](C)c3cnc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?

The InChIKey is PBNCXAQRLVMELP-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-13(17-10-28-22(29-11-17)23(24,25)26)5-20(30)15-6-16(21-27-9-14(2)33-21)8-19(7-15)32-18-3-4-31-12-18/h6-11,13,18H,3-5,12H2,1-2H3/t13-,18+/m0/s1.

What are the key properties of (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one?

(3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one has a molecular weight of 477.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxyphenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 163679078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).