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

C24H22F4N2O3 — CID 25013921

IUPACN-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O
InChIInChI=1S/C24H22F4N2O3/c1-13(12-31)30-9-8-17-18(23(30)33)6-5-16(15-3-4-15)22(17)29-21(32)11-14-2-7-19(20(25)10-14)24(26,27)28/h2,5-10,13,15,31H,3-4,11-12H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyGFMGLRZDRMQUJJ-CYBMUJFWSA-N
MW462.44 g/mol
LogP4.77
Rot. Bonds6

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

N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 25013921) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID25013921
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC NameN-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O
InChIInChI=1S/C24H22F4N2O3/c1-13(12-31)30-9-8-17-18(23(30)33)6-5-16(15-3-4-15)22(17)29-21(32)11-14-2-7-19(20(25)10-14)24(26,27)28/h2,5-10,13,15,31H,3-4,11-12H2,1H3,(H,29,32)/t13-/m1/s1
InChIKeyGFMGLRZDRMQUJJ-CYBMUJFWSA-N
XLogP4.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25012144
N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58973973
N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25013925
N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 90708841
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845728
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
CID 69045263
N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69045634
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide
CID 70286602

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 25013921) is N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O.
What is the InChIKey of N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GFMGLRZDRMQUJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-13(12-31)30-9-8-17-18(23(30)33)6-5-16(15-3-4-15)22(17)29-21(32)11-14-2-7-19(20(25)10-14)24(26,27)28/h2,5-10,13,15,31H,3-4,11-12H2,1H3,(H,29,32)/t13-/m1/s1.
What are the key properties of N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25013921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).