methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate

C27H23ClF3N3O4 — CID 67958389

About methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate

methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 67958389) has the molecular formula C27H23ClF3N3O4 and a molecular weight of 545.95 g/mol. Its IUPAC name is methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
• PubChem CID: 67958389
• Molecular Formula: C27H23ClF3N3O4
• Molecular Weight: 545.95 g/mol
• Exact Mass: 545.13
• IUPAC Name: methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
• SMILES: COC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Oc4cccc(Cl)c4)C3)CC2)cc1
• InChI: InChI=1S/C27H23ClF3N3O4/c1-37-25(36)16-5-7-17(8-6-16)26(9-10-26)33-24(35)22-11-18(27(29,30)31)13-32-23(22)34-14-21(15-34)38-20-4-2-3-19(28)12-20/h2-8,11-13,21H,9-10,14-15H2,1H3,(H,33,35)
• InChIKey: VVARASOPUDPZPD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The IUPAC name of methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (CID 67958389) is methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

What is the SMILES notation for methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The canonical SMILES for methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Oc4cccc(Cl)c4)C3)CC2)cc1.

What is the InChIKey of methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

The InChIKey is VVARASOPUDPZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O4/c1-37-25(36)16-5-7-17(8-6-16)26(9-10-26)33-24(35)22-11-18(27(29,30)31)13-32-23(22)34-14-21(15-34)38-20-4-2-3-19(28)12-20/h2-8,11-13,21H,9-10,14-15H2,1H3,(H,33,35).

What are the key properties of methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?

methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 545.95 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[[2-[3-(3-chlorophenoxy)azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 67958389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).