1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid

C27H22F3N3O4 — CID 162673462

IUPAC1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C27H22F3N3O4/c28-27(29,30)21-23(32-36-24(21)16-5-2-1-3-6-16)22-20-8-4-7-17-11-15(9-10-19(17)25(20)37-31-22)12-33-13-18(14-33)26(34)35/h1-3,5-6,9-11,18H,4,7-8,12-14H2,(H,34,35)
InChIKeyATYIWWBJHCDMJQ-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.69
Rot. Bonds5

About 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 162673462) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid
PubChem CID162673462
Molecular FormulaC27H22F3N3O4
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Name1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2)CCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C27H22F3N3O4/c28-27(29,30)21-23(32-36-24(21)16-5-2-1-3-6-16)22-20-8-4-7-17-11-15(9-10-19(17)25(20)37-31-22)12-33-13-18(14-33)26(34)35/h1-3,5-6,9-11,18H,4,7-8,12-14H2,(H,34,35)
InChIKeyATYIWWBJHCDMJQ-UHFFFAOYSA-N
XLogP5.69
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic 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 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid (CID 162673462) is 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2)CCCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1.
What is the InChIKey of 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ATYIWWBJHCDMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c28-27(29,30)21-23(32-36-24(21)16-5-2-1-3-6-16)22-20-8-4-7-17-11-15(9-10-19(17)25(20)37-31-22)12-33-13-18(14-33)26(34)35/h1-3,5-6,9-11,18H,4,7-8,12-14H2,(H,34,35).
What are the key properties of 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 509.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162673462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).