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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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
CID 24760002
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium
CID 143544127
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579394
3-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262139
ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760004
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 24760580
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
8-chloro-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
CID 75690477
2-(3,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 63045287

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).