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

C23H21ClF3N3O2 — CID 59515690

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12
InChIInChI=1S/C23H21ClF3N3O2/c24-19-7-6-14(11-18(19)23(25,26)27)12-21(31)29-20-5-1-4-17-16(20)8-10-30(22(17)32)13-15-3-2-9-28-15/h1,4-8,10-11,15,28H,2-3,9,12-13H2,(H,29,31)/t15-/m1/s1
InChIKeyHKGHKWAHPXKDNF-OAHLLOKOSA-N
MW463.89 g/mol
LogP4.61
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide (PubChem CID 59515690) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
PubChem CID59515690
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12
InChIInChI=1S/C23H21ClF3N3O2/c24-19-7-6-14(11-18(19)23(25,26)27)12-21(31)29-20-5-1-4-17-16(20)8-10-30(22(17)32)13-15-3-2-9-28-15/h1,4-8,10-11,15,28H,2-3,9,12-13H2,(H,29,31)/t15-/m1/s1
InChIKeyHKGHKWAHPXKDNF-OAHLLOKOSA-N
XLogP4.61
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.61
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-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide (CID 59515690) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The InChIKey is HKGHKWAHPXKDNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c24-19-7-6-14(11-18(19)23(25,26)27)12-21(31)29-20-5-1-4-17-16(20)8-10-30(22(17)32)13-15-3-2-9-28-15/h1,4-8,10-11,15,28H,2-3,9,12-13H2,(H,29,31)/t15-/m1/s1.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide has a molecular weight of 463.89 g/mol, XLogP of 4.61, 5 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-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59515690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).