2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide

C22H19ClF3N3O2 — CID 45271362

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIInChI=1S/C22H19ClF3N3O2/c23-18-5-4-13(10-17(18)22(24,25)26)11-20(30)28-19-3-1-2-16-15(19)7-9-29(21(16)31)14-6-8-27-12-14/h1-5,7,9-10,14,27H,6,8,11-12H2,(H,28,30)/t14-/m0/s1
InChIKeyWMIXZNOXBDESFU-AWEZNQCLSA-N
MW449.86 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide (PubChem CID 45271362) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
PubChem CID45271362
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIInChI=1S/C22H19ClF3N3O2/c23-18-5-4-13(10-17(18)22(24,25)26)11-20(30)28-19-3-1-2-16-15(19)7-9-29(21(16)31)14-6-8-27-12-14/h1-5,7,9-10,14,27H,6,8,11-12H2,(H,28,30)/t14-/m0/s1
InChIKeyWMIXZNOXBDESFU-AWEZNQCLSA-N
XLogP4.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide (CID 45271362) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
The InChIKey is WMIXZNOXBDESFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c23-18-5-4-13(10-17(18)22(24,25)26)11-20(30)28-19-3-1-2-16-15(19)7-9-29(21(16)31)14-6-8-27-12-14/h1-5,7,9-10,14,27H,6,8,11-12H2,(H,28,30)/t14-/m0/s1.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide has a molecular weight of 449.86 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 45271362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).