tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate

C29H33F3N4O5S — CID 138683658

About tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (PubChem CID 138683658) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• PubChem CID: 138683658
• Molecular Formula: C29H33F3N4O5S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.21
• IUPAC Name: tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• SMILES: Cc1cnc(-c2cc(OC[C@@H]3CN(C(=O)OC(C)(C)C)CCO3)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nc3)c2)s1
• InChI: InChI=1S/C29H33F3N4O5S/c1-17-13-34-26(42-17)21-10-20(25(37)35-18(2)19-6-7-24(33-14-19)29(30,31)32)11-22(12-21)40-16-23-15-36(8-9-39-23)27(38)41-28(3,4)5/h6-7,10-14,18,23H,8-9,15-16H2,1-5H3,(H,35,37)/t18?,23-/m0/s1
• InChIKey: YTHIGKJSTUIILO-IMMUGOHXSA-N
• XLogP: 6.04
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (CID 138683658) is tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is Cc1cnc(-c2cc(OC[C@@H]3CN(C(=O)OC(C)(C)C)CCO3)cc(C(=O)NC(C)c3ccc(C(F)(F)F)nc3)c2)s1.

What is the InChIKey of tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

The InChIKey is YTHIGKJSTUIILO-IMMUGOHXSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c1-17-13-34-26(42-17)21-10-20(25(37)35-18(2)19-6-7-24(33-14-19)29(30,31)32)11-22(12-21)40-16-23-15-36(8-9-39-23)27(38)41-28(3,4)5/h6-7,10-14,18,23H,8-9,15-16H2,1-5H3,(H,35,37)/t18?,23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate has a molecular weight of 606.67 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-(5-methyl-1,3-thiazol-2-yl)-5-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 138683658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).