2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C22H24ClF3N2O3 — CID 163880788

IUPAC2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC3(CC1)CC(c1ccc(C(F)(F)F)c(Cl)c1)C3)C2
InChIInChI=1S/C22H24ClF3N2O3/c23-17-7-13(1-2-16(17)22(24,25)26)14-8-20(9-14)3-5-28(6-4-20)18(29)15-10-21(11-15)12-31-19(30)27-21/h1-2,7,14-15H,3-6,8-12H2,(H,27,30)
InChIKeyPTAGYFBGUHFVLI-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.73
Rot. Bonds2

About 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 163880788) has the molecular formula C22H24ClF3N2O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID163880788
Molecular FormulaC22H24ClF3N2O3
Molecular Weight456.89 g/mol
Exact Mass456.14
IUPAC Name2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC3(CC1)CC(c1ccc(C(F)(F)F)c(Cl)c1)C3)C2
InChIInChI=1S/C22H24ClF3N2O3/c23-17-7-13(1-2-16(17)22(24,25)26)14-8-20(9-14)3-5-28(6-4-20)18(29)15-10-21(11-15)12-31-19(30)27-21/h1-2,7,14-15H,3-6,8-12H2,(H,27,30)
InChIKeyPTAGYFBGUHFVLI-UHFFFAOYSA-N
XLogP4.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 163880788) is 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CCC3(CC1)CC(c1ccc(C(F)(F)F)c(Cl)c1)C3)C2.
What is the InChIKey of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is PTAGYFBGUHFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O3/c23-17-7-13(1-2-16(17)22(24,25)26)14-8-20(9-14)3-5-28(6-4-20)18(29)15-10-21(11-15)12-31-19(30)27-21/h1-2,7,14-15H,3-6,8-12H2,(H,27,30).
What are the key properties of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 456.89 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 163880788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).