3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate

C21H21ClF4N2O5 — CID 85154672

IUPAC3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
SMILESCCC(C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H21ClF4N2O5/c1-2-16(28-7-5-12-3-4-13(22)9-14(12)20(28)32)19(31)27-15(17(29)11-23)10-18(30)33-8-6-21(24,25)26/h3-5,7,9,15-16H,2,6,8,10-11H2,1H3,(H,27,31)
InChIKeyZCWLAVKYUHUQOI-UHFFFAOYSA-N
MW492.85 g/mol
LogP3.52
Rot. Bonds10

About 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate

3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate (PubChem CID 85154672) has the molecular formula C21H21ClF4N2O5 and a molecular weight of 492.85 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
PubChem CID85154672
Molecular FormulaC21H21ClF4N2O5
Molecular Weight492.85 g/mol
Exact Mass492.11
IUPAC Name3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
SMILESCCC(C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O
InChIInChI=1S/C21H21ClF4N2O5/c1-2-16(28-7-5-12-3-4-13(22)9-14(12)20(28)32)19(31)27-15(17(29)11-23)10-18(30)33-8-6-21(24,25)26/h3-5,7,9,15-16H,2,6,8,10-11H2,1H3,(H,27,31)
InChIKeyZCWLAVKYUHUQOI-UHFFFAOYSA-N
XLogP3.52
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The IUPAC name of 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate (CID 85154672) is 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate is CCC(C(=O)NC(CC(=O)OCCC(F)(F)F)C(=O)CF)n1ccc2ccc(Cl)cc2c1=O.
What is the InChIKey of 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The InChIKey is ZCWLAVKYUHUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N2O5/c1-2-16(28-7-5-12-3-4-13(22)9-14(12)20(28)32)19(31)27-15(17(29)11-23)10-18(30)33-8-6-21(24,25)26/h3-5,7,9,15-16H,2,6,8,10-11H2,1H3,(H,27,31).
What are the key properties of 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate has a molecular weight of 492.85 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 85154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).