N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

C21H17ClF4N2O3 — CID 90708841

IUPACN-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)c(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-14-15(20(28)31)4-5-16(22)19(14)27-18(30)8-12-2-3-13(9-17(12)23)21(24,25)26/h2-7,9,11,29H,8,10H2,1H3,(H,27,30)
InChIKeyLAUUQYWKAHXBPX-UHFFFAOYSA-N
MW456.82 g/mol
LogP4.55
Rot. Bonds5

About N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 90708841) has the molecular formula C21H17ClF4N2O3 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID90708841
Molecular FormulaC21H17ClF4N2O3
Molecular Weight456.82 g/mol
Exact Mass456.09
IUPAC NameN-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)c(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-14-15(20(28)31)4-5-16(22)19(14)27-18(30)8-12-2-3-13(9-17(12)23)21(24,25)26/h2-7,9,11,29H,8,10H2,1H3,(H,27,30)
InChIKeyLAUUQYWKAHXBPX-UHFFFAOYSA-N
XLogP4.55
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 90708841) is N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is CC(CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3F)c(Cl)ccc2c1=O.
What is the InChIKey of N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LAUUQYWKAHXBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-14-15(20(28)31)4-5-16(22)19(14)27-18(30)8-12-2-3-13(9-17(12)23)21(24,25)26/h2-7,9,11,29H,8,10H2,1H3,(H,27,30).
What are the key properties of N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 456.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90708841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).