2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid

C27H14F3NO5 — CID 164906675

IUPAC2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(=O)c3ccc4oc5ccc(C(F)(F)F)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C27H14F3NO5/c28-27(29,30)14-3-9-20-19(12-14)16-6-7-17-23-18(8-10-21(36-20)24(16)23)26(35)31(25(17)34)15-4-1-13(2-5-15)11-22(32)33/h1-10,12H,11H2,(H,32,33)
InChIKeyZHMQJQZWTCGINS-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.49
Rot. Bonds3

About 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid

2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid (PubChem CID 164906675) has the molecular formula C27H14F3NO5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid
PubChem CID164906675
Molecular FormulaC27H14F3NO5
Molecular Weight489.41 g/mol
Exact Mass489.08
IUPAC Name2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(=O)c3ccc4oc5ccc(C(F)(F)F)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C27H14F3NO5/c28-27(29,30)14-3-9-20-19(12-14)16-6-7-17-23-18(8-10-21(36-20)24(16)23)26(35)31(25(17)34)15-4-1-13(2-5-15)11-22(32)33/h1-10,12H,11H2,(H,32,33)
InChIKeyZHMQJQZWTCGINS-UHFFFAOYSA-N
XLogP5.49
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic 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 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid (CID 164906675) is 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2c(=O)c3ccc4oc5ccc(C(F)(F)F)cc5c5ccc(c2=O)c3c45)cc1.
What is the InChIKey of 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid?
The InChIKey is ZHMQJQZWTCGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F3NO5/c28-27(29,30)14-3-9-20-19(12-14)16-6-7-17-23-18(8-10-21(36-20)24(16)23)26(35)31(25(17)34)15-4-1-13(2-5-15)11-22(32)33/h1-10,12H,11H2,(H,32,33).
What are the key properties of 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid?
2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid has a molecular weight of 489.41 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[13,15-dioxo-4-(trifluoromethyl)-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl]phenyl]acetic acid is sourced from PubChem (CID 164906675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).