4-[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]butanoic acid

C36H21F6NO5 — CID 164906591

IUPAC4-[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]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C36H21F6NO5/c37-35(38,39)21-14-20(15-22(17-21)36(40,41)42)19-6-12-28-27(16-19)24-9-10-25-31-26(11-13-29(48-28)32(24)31)34(47)43(33(25)46)23-7-4-18(5-8-23)2-1-3-30(44)45/h4-17H,1-3H2,(H,44,45)
InChIKeyXFDHTQHSRUXWEI-UHFFFAOYSA-N
MW661.55 g/mol
LogP8.95
Rot. Bonds6

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 164906591) has the molecular formula C36H21F6NO5 and a molecular weight of 661.55 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

Compound Name4-[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]butanoic acid
PubChem CID164906591
Molecular FormulaC36H21F6NO5
Molecular Weight661.55 g/mol
Exact Mass661.13
IUPAC Name4-[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]butanoic acid
SMILESO=C(O)CCCc1ccc(-n2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1
InChIInChI=1S/C36H21F6NO5/c37-35(38,39)21-14-20(15-22(17-21)36(40,41)42)19-6-12-28-27(16-19)24-9-10-25-31-26(11-13-29(48-28)32(24)31)34(47)43(33(25)46)23-7-4-18(5-8-23)2-1-3-30(44)45/h4-17H,1-3H2,(H,44,45)
InChIKeyXFDHTQHSRUXWEI-UHFFFAOYSA-N
XLogP8.95
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.55
LogP ≤ 58.95
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 4-[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]butanoic acid?
The IUPAC name of 4-[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]butanoic acid (CID 164906591) is 4-[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]butanoic acid.
What is the SMILES notation for 4-[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]butanoic acid?
The canonical SMILES for 4-[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]butanoic acid is O=C(O)CCCc1ccc(-n2c(=O)c3ccc4oc5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5c5ccc(c2=O)c3c45)cc1.
What is the InChIKey of 4-[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]butanoic acid?
The InChIKey is XFDHTQHSRUXWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F6NO5/c37-35(38,39)21-14-20(15-22(17-21)36(40,41)42)19-6-12-28-27(16-19)24-9-10-25-31-26(11-13-29(48-28)32(24)31)34(47)43(33(25)46)23-7-4-18(5-8-23)2-1-3-30(44)45/h4-17H,1-3H2,(H,44,45).
What are the key properties of 4-[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]butanoic acid?
4-[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]butanoic acid has a molecular weight of 661.55 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanoic acid is sourced from PubChem (CID 164906591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).