2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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

C34H17F6NO5 — CID 164906594

IUPAC2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C34H17F6NO5/c35-33(36,37)19-12-18(13-20(15-19)34(38,39)40)17-3-9-26-25(14-17)22-6-7-23-29-24(8-10-27(46-26)30(22)29)32(45)41(31(23)44)21-4-1-16(2-5-21)11-28(42)43/h1-10,12-15H,11H2,(H,42,43)
InChIKeyGCCQKEMKBUWCOK-UHFFFAOYSA-N
MW633.50 g/mol
LogP8.17
Rot. Bonds4

About 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 164906594) has the molecular formula C34H17F6NO5 and a molecular weight of 633.50 g/mol. Its IUPAC name is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 CID164906594
Molecular FormulaC34H17F6NO5
Molecular Weight633.50 g/mol
Exact Mass633.10
IUPAC Name2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C34H17F6NO5/c35-33(36,37)19-12-18(13-20(15-19)34(38,39)40)17-3-9-26-25(14-17)22-6-7-23-29-24(8-10-27(46-26)30(22)29)32(45)41(31(23)44)21-4-1-16(2-5-21)11-28(42)43/h1-10,12-15H,11H2,(H,42,43)
InChIKeyGCCQKEMKBUWCOK-UHFFFAOYSA-N
XLogP8.17
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.50
LogP ≤ 58.17
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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 164906594) is 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1.
What is the InChIKey of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 GCCQKEMKBUWCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F6NO5/c35-33(36,37)19-12-18(13-20(15-19)34(38,39)40)17-3-9-26-25(14-17)22-6-7-23-29-24(8-10-27(46-26)30(22)29)32(45)41(31(23)44)21-4-1-16(2-5-21)11-28(42)43/h1-10,12-15H,11H2,(H,42,43).
What are the key properties of 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 633.50 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]-13,15-dioxo-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 164906594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).