[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

C19H21BrF3N3O4S — CID 68992270

About [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid

[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (PubChem CID 68992270) has the molecular formula C19H21BrF3N3O4S and a molecular weight of 524.36 g/mol. Its IUPAC name is [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
• PubChem CID: 68992270
• Molecular Formula: C19H21BrF3N3O4S
• Molecular Weight: 524.36 g/mol
• Exact Mass: 523.04
• IUPAC Name: [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N(CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)O)c1nc(Br)cs1
• InChI: InChI=1S/C19H21BrF3N3O4S/c1-18(2,3)30-17(29)26(15-25-14(20)10-31-15)9-13(24-16(27)28)8-11-4-6-12(7-5-11)19(21,22)23/h4-7,10,13,24H,8-9H2,1-3H3,(H,27,28)
• InChIKey: BPSVVFWDPQTUQW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The IUPAC name of [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid (CID 68992270) is [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The canonical SMILES for [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is CC(C)(C)OC(=O)N(CC(Cc1ccc(C(F)(F)F)cc1)NC(=O)O)c1nc(Br)cs1.

What is the InChIKey of [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

The InChIKey is BPSVVFWDPQTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O4S/c1-18(2,3)30-17(29)26(15-25-14(20)10-31-15)9-13(24-16(27)28)8-11-4-6-12(7-5-11)19(21,22)23/h4-7,10,13,24H,8-9H2,1-3H3,(H,27,28).

What are the key properties of [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid?

[1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 524.36 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-bromo-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 68992270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).