N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium

C22H19F3N3O3U- — CID 143544127

IUPACN-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium
SMILESO=C(Cc1cc[c-]c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12.[U]
InChIInChI=1S/C22H19F3N3O3.U/c23-22(24,25)14-4-1-3-13(9-14)10-20(30)27-17-6-2-5-16-15(17)7-8-28(21(16)31)18-11-26-12-19(18)29;/h1-3,5-9,18-19,26,29H,10-12H2,(H,27,30);/q-1;
InChIKeyYBOCVJOMPRGQHW-UHFFFAOYSA-N
MW668.43 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium

N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium (PubChem CID 143544127) has the molecular formula C22H19F3N3O3U- and a molecular weight of 668.43 g/mol. Its IUPAC name is N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium.

Molecular Properties

Compound NameN-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium
PubChem CID143544127
Molecular FormulaC22H19F3N3O3U-
Molecular Weight668.43 g/mol
Exact Mass668.19
IUPAC NameN-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium
SMILESO=C(Cc1cc[c-]c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12.[U]
InChIInChI=1S/C22H19F3N3O3.U/c23-22(24,25)14-4-1-3-13(9-14)10-20(30)27-17-6-2-5-16-15(17)7-8-28(21(16)31)18-11-26-12-19(18)29;/h1-3,5-9,18-19,26,29H,10-12H2,(H,27,30);/q-1;
InChIKeyYBOCVJOMPRGQHW-UHFFFAOYSA-N
XLogP2.51
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
CID 24760002
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 59515690
ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760004
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 69022173
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760725
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 24760580
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium?
The IUPAC name of N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium (CID 143544127) is N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium.
What is the SMILES notation for N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium?
The canonical SMILES for N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium is O=C(Cc1cc[c-]c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CNCC3O)ccc12.[U].
What is the InChIKey of N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium?
The InChIKey is YBOCVJOMPRGQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N3O3.U/c23-22(24,25)14-4-1-3-13(9-14)10-20(30)27-17-6-2-5-16-15(17)7-8-28(21(16)31)18-11-26-12-19(18)29;/h1-3,5-9,18-19,26,29H,10-12H2,(H,27,30);/q-1;.
What are the key properties of N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium?
N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium has a molecular weight of 668.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium is sourced from PubChem (CID 143544127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).