(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid

C18H20BrF3N4O4S — CID 67447752

About (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid

(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid (PubChem CID 67447752) has the molecular formula C18H20BrF3N4O4S and a molecular weight of 525.35 g/mol. Its IUPAC name is (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
• PubChem CID: 67447752
• Molecular Formula: C18H20BrF3N4O4S
• Molecular Weight: 525.35 g/mol
• Exact Mass: 524.03
• IUPAC Name: (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)nc1)CN(C(=O)O)c1nc(Br)cs1
• InChI: InChI=1S/C18H20BrF3N4O4S/c1-17(2,3)30-15(27)24-11(6-10-4-5-12(23-7-10)18(20,21)22)8-26(16(28)29)14-25-13(19)9-31-14/h4-5,7,9,11H,6,8H2,1-3H3,(H,24,27)(H,28,29)/t11-/m1/s1
• InChIKey: UMJOFCRTYKRZKL-LLVKDONJSA-N
• XLogP: 4.94
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.35
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The IUPAC name of (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid (CID 67447752) is (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid.

What is the SMILES notation for (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The canonical SMILES for (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)nc1)CN(C(=O)O)c1nc(Br)cs1.

What is the InChIKey of (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The InChIKey is UMJOFCRTYKRZKL-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20BrF3N4O4S/c1-17(2,3)30-15(27)24-11(6-10-4-5-12(23-7-10)18(20,21)22)8-26(16(28)29)14-25-13(19)9-31-14/h4-5,7,9,11H,6,8H2,1-3H3,(H,24,27)(H,28,29)/t11-/m1/s1.

What are the key properties of (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid has a molecular weight of 525.35 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid is sourced from PubChem (CID 67447752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).