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

C27H29ClF3N5O5S — CID 175071593

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

tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (PubChem CID 175071593) has the molecular formula C27H29ClF3N5O5S and a molecular weight of 628.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• PubChem CID: 175071593
• Molecular Formula: C27H29ClF3N5O5S
• Molecular Weight: 628.07 g/mol
• Exact Mass: 627.15
• IUPAC Name: tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate
• SMILES: CC(NC(=O)c1cc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C27H29ClF3N5O5S/c1-15(18-10-33-24(34-11-18)27(29,30)31)35-22(37)16-7-17(23-32-12-21(28)42-23)9-19(8-16)40-14-20-13-36(5-6-39-20)25(38)41-26(2,3)4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,35,37)/t15?,20-/m0/s1
• InChIKey: MPWQMOAIMCRCQY-MBABXSBOSA-N
• XLogP: 5.78
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate (CID 175071593) is tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is CC(NC(=O)c1cc(OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1.

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

The InChIKey is MPWQMOAIMCRCQY-MBABXSBOSA-N. The full InChI is InChI=1S/C27H29ClF3N5O5S/c1-15(18-10-33-24(34-11-18)27(29,30)31)35-22(37)16-7-17(23-32-12-21(28)42-23)9-19(8-16)40-14-20-13-36(5-6-39-20)25(38)41-26(2,3)4/h7-12,15,20H,5-6,13-14H2,1-4H3,(H,35,37)/t15?,20-/m0/s1.

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

tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate has a molecular weight of 628.07 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-(5-chloro-1,3-thiazol-2-yl)-5-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylcarbamoyl]phenoxy]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 175071593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).