tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid

C19H18F3N5O2S — CID 67244593

About tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid

tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 67244593) has the molecular formula C19H18F3N5O2S and a molecular weight of 437.45 g/mol. Its IUPAC name is tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 67244593
• Molecular Formula: C19H18F3N5O2S
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.11
• IUPAC Name: tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1
• InChI: InChI=1S/C19H18F3N5O2S/c1-18(2,3)27(17(28)29)16-24-10-13(30-16)11-5-4-6-12(9-11)25-15-23-8-7-14(26-15)19(20,21)22/h4-10H,1-3H3,(H,28,29)(H,23,25,26)
• InChIKey: SCPLNILXFFETRA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid (CID 67244593) is tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1.

What is the InChIKey of tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid?

The InChIKey is SCPLNILXFFETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S/c1-18(2,3)27(17(28)29)16-24-10-13(30-16)11-5-4-6-12(9-11)25-15-23-8-7-14(26-15)19(20,21)22/h4-10H,1-3H3,(H,28,29)(H,23,25,26).

What are the key properties of tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid?

tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 437.45 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 67244593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).