(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

C27H29F3N4O6 — CID 87443793

IUPAC(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOc1ccc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cc1OC
InChIInChI=1S/C27H29F3N4O6/c1-37-20-11-9-17(13-21(20)38-2)18(15-24(35)39-26(36)27(28,29)30)14-23-33-22(34-40-23)7-3-6-19-10-8-16-5-4-12-31-25(16)32-19/h8-11,13,18H,3-7,12,14-15H2,1-2H3,(H,31,32)
InChIKeyRLNUFUALZQTEFY-UHFFFAOYSA-N
MW562.55 g/mol
LogP4.36
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate

(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 87443793) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID87443793
Molecular FormulaC27H29F3N4O6
Molecular Weight562.55 g/mol
Exact Mass562.20
IUPAC Name(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
SMILESCOc1ccc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cc1OC
InChIInChI=1S/C27H29F3N4O6/c1-37-20-11-9-17(13-21(20)38-2)18(15-24(35)39-26(36)27(28,29)30)14-23-33-22(34-40-23)7-3-6-19-10-8-16-5-4-12-31-25(16)32-19/h8-11,13,18H,3-7,12,14-15H2,1-2H3,(H,31,32)
InChIKeyRLNUFUALZQTEFY-UHFFFAOYSA-N
XLogP4.36
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate (CID 87443793) is (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is COc1ccc(C(CC(=O)OC(=O)C(F)(F)F)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)cc1OC.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is RLNUFUALZQTEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-37-20-11-9-17(13-21(20)38-2)18(15-24(35)39-26(36)27(28,29)30)14-23-33-22(34-40-23)7-3-6-19-10-8-16-5-4-12-31-25(16)32-19/h8-11,13,18H,3-7,12,14-15H2,1-2H3,(H,31,32).
What are the key properties of (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate?
(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 562.55 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 87443793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).