2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C22H20ClF4N3O4S — CID 87418814

About 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87418814) has the molecular formula C22H20ClF4N3O4S and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 87418814
• Molecular Formula: C22H20ClF4N3O4S
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.08
• IUPAC Name: 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(C)C(O)c1cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)n(Cc2ccc(C(F)(F)F)c(F)c2)c1
• InChI: InChI=1S/C22H20ClF4N3O4S/c1-10(2)18(33)12-6-16(20(34)29-21-28-15(7-17(31)32)19(23)35-21)30(9-12)8-11-3-4-13(14(24)5-11)22(25,26)27/h3-6,9-10,18,33H,7-8H2,1-2H3,(H,31,32)(H,28,29,34)
• InChIKey: KJKAMTNGOIWHJZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 104.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 87418814) is 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)C(O)c1cc(C(=O)Nc2nc(CC(=O)O)c(Cl)s2)n(Cc2ccc(C(F)(F)F)c(F)c2)c1.

What is the InChIKey of 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is KJKAMTNGOIWHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O4S/c1-10(2)18(33)12-6-16(20(34)29-21-28-15(7-17(31)32)19(23)35-21)30(9-12)8-11-3-4-13(14(24)5-11)22(25,26)27/h3-6,9-10,18,33H,7-8H2,1-2H3,(H,31,32)(H,28,29,34).

What are the key properties of 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?

2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 533.93 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1-hydroxy-2-methylpropyl)pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87418814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).