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

C21H18ClF3N2O3 — CID 69045634

IUPACN-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(28)11-27-9-8-15-16(20(27)30)6-7-17(22)19(15)26-18(29)10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyVHGVIPCWYFEVRH-GFCCVEGCSA-N
MW438.83 g/mol
LogP4.24
Rot. Bonds5

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

N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 69045634) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID69045634
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC NameN-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(28)11-27-9-8-15-16(20(27)30)6-7-17(22)19(15)26-18(29)10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1
InChIKeyVHGVIPCWYFEVRH-GFCCVEGCSA-N
XLogP4.24
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.24
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-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 69045634) is N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is C[C@@H](O)Cn1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.
What is the InChIKey of N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VHGVIPCWYFEVRH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(28)11-27-9-8-15-16(20(27)30)6-7-17(22)19(15)26-18(29)10-13-2-4-14(5-3-13)21(23,24)25/h2-9,12,28H,10-11H2,1H3,(H,26,29)/t12-/m1/s1.
What are the key properties of N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 438.83 g/mol, XLogP of 4.24, 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)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 69045634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).