4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid

C28H26F3N3O3 — CID 123360896

IUPAC4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC3(CCCN(Cc4cc(C(F)(F)F)ccc4-c4cccnc4)CC3)C2)cc1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)23-8-9-24(21-3-1-12-32-17-21)22(15-23)18-34-13-2-10-27(11-14-34)16-25(33-37-27)19-4-6-20(7-5-19)26(35)36/h1,3-9,12,15,17H,2,10-11,13-14,16,18H2,(H,35,36)
InChIKeyWAGXUBUJZXIUKP-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.01
Rot. Bonds5

About 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid

4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid (PubChem CID 123360896) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid
PubChem CID123360896
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC3(CCCN(Cc4cc(C(F)(F)F)ccc4-c4cccnc4)CC3)C2)cc1
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)23-8-9-24(21-3-1-12-32-17-21)22(15-23)18-34-13-2-10-27(11-14-34)16-25(33-37-27)19-4-6-20(7-5-19)26(35)36/h1,3-9,12,15,17H,2,10-11,13-14,16,18H2,(H,35,36)
InChIKeyWAGXUBUJZXIUKP-UHFFFAOYSA-N
XLogP6.01
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid (CID 123360896) is 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid is O=C(O)c1ccc(C2=NOC3(CCCN(Cc4cc(C(F)(F)F)ccc4-c4cccnc4)CC3)C2)cc1.
What is the InChIKey of 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid?
The InChIKey is WAGXUBUJZXIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)23-8-9-24(21-3-1-12-32-17-21)22(15-23)18-34-13-2-10-27(11-14-34)16-25(33-37-27)19-4-6-20(7-5-19)26(35)36/h1,3-9,12,15,17H,2,10-11,13-14,16,18H2,(H,35,36).
What are the key properties of 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid?
4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid has a molecular weight of 509.53 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,9-diazaspiro[4.6]undec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 123360896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).