[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

C28H26ClF3N2O4 — CID 135320744

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(COc3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C28H26ClF3N2O4/c29-21-4-6-22(7-5-21)36-18-19-2-1-3-23(12-19)37-25-14-27(15-25)8-10-34(11-9-27)26(35)38-24-13-20(16-33-17-24)28(30,31)32/h1-7,12-13,16-17,25H,8-11,14-15,18H2
InChIKeyHEOZKIBUFQYFFA-UHFFFAOYSA-N
MW546.97 g/mol
LogP7.16
Rot. Bonds6

About [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320744) has the molecular formula C28H26ClF3N2O4 and a molecular weight of 546.97 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135320744
Molecular FormulaC28H26ClF3N2O4
Molecular Weight546.97 g/mol
Exact Mass546.15
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(COc3ccc(Cl)cc3)c1)C2
InChIInChI=1S/C28H26ClF3N2O4/c29-21-4-6-22(7-5-21)36-18-19-2-1-3-23(12-19)37-25-14-27(15-25)8-10-34(11-9-27)26(35)38-24-13-20(16-33-17-24)28(30,31)32/h1-7,12-13,16-17,25H,8-11,14-15,18H2
InChIKeyHEOZKIBUFQYFFA-UHFFFAOYSA-N
XLogP7.16
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

US11129827, Example 10
CID 135320747
US11129827, Example 38
CID 135320753
US11129827, Example 8
CID 135320763
US11129827, Example 1
CID 135320773
US11129827, Example 40
CID 135320822
US11129827, Example 28
CID 135320911
US11129827, Example 31
CID 135320913
US11129827, Example 25
CID 135320939
US11129827, Example 27
CID 135320941
US11129827, Example 2
CID 135320756
US11129827, Example 30
CID 135320760
US11129827, Example 9
CID 135320842

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135320744) is [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CC(Oc1cccc(COc3ccc(Cl)cc3)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is HEOZKIBUFQYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N2O4/c29-21-4-6-22(7-5-21)36-18-19-2-1-3-23(12-19)37-25-14-27(15-25)8-10-34(11-9-27)26(35)38-24-13-20(16-33-17-24)28(30,31)32/h1-7,12-13,16-17,25H,8-11,14-15,18H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 546.97 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[3-[(4-chlorophenoxy)methyl]phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).