N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C21H17ClF4N2O3 — CID 16742552

IUPACN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-13-14(20(28)31)3-4-16(22)19(13)27-18(30)9-12-2-5-17(23)15(8-12)21(24,25)26/h2-8,11,29H,9-10H2,1H3,(H,27,30)/t11-/m1/s1
InChIKeySOXLIWHVZZQEKK-LLVKDONJSA-N
MW456.82 g/mol
LogP4.55
Rot. Bonds5

About N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16742552) has the molecular formula C21H17ClF4N2O3 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID16742552
Molecular FormulaC21H17ClF4N2O3
Molecular Weight456.82 g/mol
Exact Mass456.09
IUPAC NameN-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O
InChIInChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-13-14(20(28)31)3-4-16(22)19(13)27-18(30)9-12-2-5-17(23)15(8-12)21(24,25)26/h2-8,11,29H,9-10H2,1H3,(H,27,30)/t11-/m1/s1
InChIKeySOXLIWHVZZQEKK-LLVKDONJSA-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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Related Compounds

(R)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(2-(1-hydroxypropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide
CID 25013922
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 45270543
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
P2X7 receptor antagonist-1
CID 56681003
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 1327753
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 56681015
N-(3,5-Bis(trifluoromethyl)phenyl)-2-(7-chloro-1-oxo-2(1H)-isoquinolinyl)acetamide
CID 90486673
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 16742581
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 16742585
N-[3,5-bis(trifluoromethyl)phenyl]-2-(6-chloro-1-oxo-4-phenyl-2H-isoquinolin-3-yl)-N-methylacetamide
CID 21809944

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 16742552) is N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O.
What is the InChIKey of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SOXLIWHVZZQEKK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3/c1-11(10-29)28-7-6-13-14(20(28)31)3-4-16(22)19(13)27-18(30)9-12-2-5-17(23)15(8-12)21(24,25)26/h2-8,11,29H,9-10H2,1H3,(H,27,30)/t11-/m1/s1.
What are the key properties of N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(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-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16742552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).