N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide

C19H11ClF6N2O2 — CID 90486673

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide
SMILESO=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF6N2O2/c20-13-2-1-10-3-4-28(17(30)15(10)8-13)9-16(29)27-14-6-11(18(21,22)23)5-12(7-14)19(24,25)26/h1-8H,9H2,(H,27,29)
InChIKeyIVRCOVBKVQPGMT-UHFFFAOYSA-N
MW448.75 g/mol
LogP5.33
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide (PubChem CID 90486673) has the molecular formula C19H11ClF6N2O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide
PubChem CID90486673
Molecular FormulaC19H11ClF6N2O2
Molecular Weight448.75 g/mol
Exact Mass448.04
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide
SMILESO=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF6N2O2/c20-13-2-1-10-3-4-28(17(30)15(10)8-13)9-16(29)27-14-6-11(18(21,22)23)5-12(7-14)19(24,25)26/h1-8H,9H2,(H,27,29)
InChIKeyIVRCOVBKVQPGMT-UHFFFAOYSA-N
XLogP5.33
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzamide
CID 44305248
N-(6-chloro-2-cyclopropyl-1-oxoisoquinolin-5-yl)-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 45270543
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(3,4-dichlorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide
CID 71449072
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
CID 168284215
2-[3,5-Bis(trifluoromethyl)anilino]-1-(4-chlorophenyl)ethanone
CID 2797744
Naphthalene-1-carboxylic acid [(S)-2-(4-chloro-phenyl)-1-((S)-1-phenylcarbamoyl-ethylcarbamoyl)-ethyl]-amide
CID 9957612
6-Chloro-2-methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinoline-3-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 15214194
N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(dimethylamino)-2-phenylacetamide
CID 24758992
N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 24760968

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide (CID 90486673) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide is O=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is IVRCOVBKVQPGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N2O2/c20-13-2-1-10-3-4-28(17(30)15(10)8-13)9-16(29)27-14-6-11(18(21,22)23)5-12(7-14)19(24,25)26/h1-8H,9H2,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 448.75 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(7-chloro-1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 90486673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).