2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide

C23H23F4N3O2 — CID 69049078

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(=O)CN([C@H]1CCNC1)C2
InChIInChI=1S/C23H23F4N3O2/c1-13-2-4-15-11-30(16-6-7-28-10-16)12-19(31)21(15)22(13)29-20(32)9-14-3-5-18(24)17(8-14)23(25,26)27/h2-5,8,16,28H,6-7,9-12H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyQUUKGVZOYGSOND-INIZCTEOSA-N
MW449.45 g/mol
LogP3.69
Rot. Bonds4

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide (PubChem CID 69049078) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide
PubChem CID69049078
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(=O)CN([C@H]1CCNC1)C2
InChIInChI=1S/C23H23F4N3O2/c1-13-2-4-15-11-30(16-6-7-28-10-16)12-19(31)21(15)22(13)29-20(32)9-14-3-5-18(24)17(8-14)23(25,26)27/h2-5,8,16,28H,6-7,9-12H2,1H3,(H,29,32)/t16-/m0/s1
InChIKeyQUUKGVZOYGSOND-INIZCTEOSA-N
XLogP3.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide (CID 69049078) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide is Cc1ccc2c(c1NC(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(=O)CN([C@H]1CCNC1)C2.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide?
The InChIKey is QUUKGVZOYGSOND-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-13-2-4-15-11-30(16-6-7-28-10-16)12-19(31)21(15)22(13)29-20(32)9-14-3-5-18(24)17(8-14)23(25,26)27/h2-5,8,16,28H,6-7,9-12H2,1H3,(H,29,32)/t16-/m0/s1.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide has a molecular weight of 449.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[6-methyl-4-oxo-2-[(3S)-pyrrolidin-3-yl]-1,3-dihydroisoquinolin-5-yl]acetamide is sourced from PubChem (CID 69049078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).