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

C28H22F7N3O4 — CID 86697879

IUPACmethyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C28H22F7N3O4/c1-41-25(40)15-2-4-16(5-3-15)26(8-9-26)37-24(39)20-10-17(27(30,31)32)12-36-23(20)38-13-19(14-38)42-18-6-7-22(29)21(11-18)28(33,34)35/h2-7,10-12,19H,8-9,13-14H2,1H3,(H,37,39)
InChIKeySWNCSDIMJGVEBK-UHFFFAOYSA-N
MW597.49 g/mol
LogP5.73
Rot. Bonds7

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

methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (PubChem CID 86697879) has the molecular formula C28H22F7N3O4 and a molecular weight of 597.49 g/mol. Its IUPAC name is methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
PubChem CID86697879
Molecular FormulaC28H22F7N3O4
Molecular Weight597.49 g/mol
Exact Mass597.15
IUPAC Namemethyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate
SMILESCOC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C28H22F7N3O4/c1-41-25(40)15-2-4-16(5-3-15)26(8-9-26)37-24(39)20-10-17(27(30,31)32)12-36-23(20)38-13-19(14-38)42-18-6-7-22(29)21(11-18)28(33,34)35/h2-7,10-12,19H,8-9,13-14H2,1H3,(H,37,39)
InChIKeySWNCSDIMJGVEBK-UHFFFAOYSA-N
XLogP5.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The IUPAC name of methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate (CID 86697879) is methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The canonical SMILES for methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is COC(=O)c1ccc(C2(NC(=O)c3cc(C(F)(F)F)cnc3N3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
The InChIKey is SWNCSDIMJGVEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7N3O4/c1-41-25(40)15-2-4-16(5-3-15)26(8-9-26)37-24(39)20-10-17(27(30,31)32)12-36-23(20)38-13-19(14-38)42-18-6-7-22(29)21(11-18)28(33,34)35/h2-7,10-12,19H,8-9,13-14H2,1H3,(H,37,39).
What are the key properties of methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate?
methyl 4-[1-[[2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate has a molecular weight of 597.49 g/mol, XLogP of 5.73, 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-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclopropyl]benzoate is sourced from PubChem (CID 86697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).