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

C33H18F3NO5 — CID 164906592

IUPAC2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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(-c6ccc(C(F)(F)F)cc6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C33H18F3NO5/c34-33(35,36)20-6-3-18(4-7-20)19-5-13-26-25(16-19)22-10-11-23-29-24(12-14-27(42-26)30(22)29)32(41)37(31(23)40)21-8-1-17(2-9-21)15-28(38)39/h1-14,16H,15H2,(H,38,39)
InChIKeyOMBDEQKEWJADLM-UHFFFAOYSA-N
MW565.50 g/mol
LogP7.15
Rot. Bonds4

About 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 164906592) has the molecular formula C33H18F3NO5 and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 CID164906592
Molecular FormulaC33H18F3NO5
Molecular Weight565.50 g/mol
Exact Mass565.11
IUPAC Name2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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(-c6ccc(C(F)(F)F)cc6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C33H18F3NO5/c34-33(35,36)20-6-3-18(4-7-20)19-5-13-26-25(16-19)22-10-11-23-29-24(12-14-27(42-26)30(22)29)32(41)37(31(23)40)21-8-1-17(2-9-21)15-28(38)39/h1-14,16H,15H2,(H,38,39)
InChIKeyOMBDEQKEWJADLM-UHFFFAOYSA-N
XLogP7.15
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 164906592) is 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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(-c6ccc(C(F)(F)F)cc6)cc5c5ccc(c2=O)c3c45)cc1.
What is the InChIKey of 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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 OMBDEQKEWJADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18F3NO5/c34-33(35,36)20-6-3-18(4-7-20)19-5-13-26-25(16-19)22-10-11-23-29-24(12-14-27(42-26)30(22)29)32(41)37(31(23)40)21-8-1-17(2-9-21)15-28(38)39/h1-14,16H,15H2,(H,38,39).
What are the key properties of 2-[4-[13,15-dioxo-4-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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 565.50 g/mol, XLogP of 7.15, 4 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-[4-(trifluoromethyl)phenyl]-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 164906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).