methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate

C28H22ClF4N3O4S — CID 59418645

About methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate

methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate (PubChem CID 59418645) has the molecular formula C28H22ClF4N3O4S and a molecular weight of 608.01 g/mol. Its IUPAC name is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
• PubChem CID: 59418645
• Molecular Formula: C28H22ClF4N3O4S
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.10
• IUPAC Name: methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
• SMILES: COC(=O)c1cc(Oc2ccc(Cc3cncs3)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)C(C)C
• InChI: InChI=1S/C28H22ClF4N3O4S/c1-15(2)36(26(37)22-6-5-17(29)12-35-22)23-11-21(30)25(10-19(23)27(38)39-3)40-24-7-4-16(8-18-13-34-14-41-18)9-20(24)28(31,32)33/h4-7,9-15H,8H2,1-3H3
• InChIKey: PZPCLXVAUCOSIE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 81.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?

The IUPAC name of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate (CID 59418645) is methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate.

What is the SMILES notation for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?

The canonical SMILES for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(Cc3cncs3)cc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Cl)cn1)C(C)C.

What is the InChIKey of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?

The InChIKey is PZPCLXVAUCOSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N3O4S/c1-15(2)36(26(37)22-6-5-17(29)12-35-22)23-11-21(30)25(10-19(23)27(38)39-3)40-24-7-4-16(8-18-13-34-14-41-18)9-20(24)28(31,32)33/h4-7,9-15H,8H2,1-3H3.

What are the key properties of methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate?

methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 608.01 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 59418645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).