2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid

C21H19ClF5NO5 — CID 154962604

IUPAC2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)F)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2
InChIInChI=1S/C21H19ClF5NO5/c22-13-2-1-11-5-12(21(25,26)27)9-33-17-8-28(19(29)7-15(17)14(11)6-13)16(20(30)31)3-4-32-10-18(23)24/h1-2,6-8,12,16,18H,3-5,9-10H2,(H,30,31)
InChIKeyDEFAFJOLXCTURT-UHFFFAOYSA-N
MW495.83 g/mol
LogP4.58
Rot. Bonds7

About 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid

2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid (PubChem CID 154962604) has the molecular formula C21H19ClF5NO5 and a molecular weight of 495.83 g/mol. Its IUPAC name is 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid
PubChem CID154962604
Molecular FormulaC21H19ClF5NO5
Molecular Weight495.83 g/mol
Exact Mass495.09
IUPAC Name2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid
SMILESO=C(O)C(CCOCC(F)F)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2
InChIInChI=1S/C21H19ClF5NO5/c22-13-2-1-11-5-12(21(25,26)27)9-33-17-8-28(19(29)7-15(17)14(11)6-13)16(20(30)31)3-4-32-10-18(23)24/h1-2,6-8,12,16,18H,3-5,9-10H2,(H,30,31)
InChIKeyDEFAFJOLXCTURT-UHFFFAOYSA-N
XLogP4.58
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid?
The IUPAC name of 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid (CID 154962604) is 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid.
What is the SMILES notation for 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid?
The canonical SMILES for 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid is O=C(O)C(CCOCC(F)F)n1cc2c(cc1=O)-c1cc(Cl)ccc1CC(C(F)(F)F)CO2.
What is the InChIKey of 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid?
The InChIKey is DEFAFJOLXCTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF5NO5/c22-13-2-1-11-5-12(21(25,26)27)9-33-17-8-28(19(29)7-15(17)14(11)6-13)16(20(30)31)3-4-32-10-18(23)24/h1-2,6-8,12,16,18H,3-5,9-10H2,(H,30,31).
What are the key properties of 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid?
2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid has a molecular weight of 495.83 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-chloro-4-oxo-10-(trifluoromethyl)-8-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-(2,2-difluoroethoxy)butanoic acid is sourced from PubChem (CID 154962604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).