N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide

C21H17ClF4N2O3 — CID 153463831

IUPACN-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF4N2O3/c22-16-3-1-13(2-4-16)10-28-11-15-7-17(5-6-18(15)19(28)29)31-12-14(8-23)9-27-20(30)21(24,25)26/h1-8H,9-12H2,(H,27,30)/b14-8-
InChIKeySIWNJWOVQAJVTI-ZSOIEALJSA-N
MW456.82 g/mol
LogP4.41
Rot. Bonds7

About N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide

N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide (PubChem CID 153463831) has the molecular formula C21H17ClF4N2O3 and a molecular weight of 456.82 g/mol. Its IUPAC name is N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide
PubChem CID153463831
Molecular FormulaC21H17ClF4N2O3
Molecular Weight456.82 g/mol
Exact Mass456.09
IUPAC NameN-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide
SMILESO=C1c2ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF4N2O3/c22-16-3-1-13(2-4-16)10-28-11-15-7-17(5-6-18(15)19(28)29)31-12-14(8-23)9-27-20(30)21(24,25)26/h1-8H,9-12H2,(H,27,30)/b14-8-
InChIKeySIWNJWOVQAJVTI-ZSOIEALJSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

[(E)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724438
[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724475
tert-butyl N-[(E)-3-fluoro-2-[[2-(2-methylsulfonylethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
CID 155337221
2-[6-[(2E)-2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167556635
[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamic acid
CID 155141644
2-ethyl-7-[2-(fluoromethylidene)butoxy]-4,5-dihydro-3H-2-benzazepin-1-one
CID 160534740
N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
CID 167654521
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994050
2-[7-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 155339193
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(1,2-oxazol-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349030
N-ethyl-6-fluoro-2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 70246920

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide (CID 153463831) is N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide is O=C1c2ccc(OC/C(=C\F)CNC(=O)C(F)(F)F)cc2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide?
The InChIKey is SIWNJWOVQAJVTI-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H17ClF4N2O3/c22-16-3-1-13(2-4-16)10-28-11-15-7-17(5-6-18(15)19(28)29)31-12-14(8-23)9-27-20(30)21(24,25)26/h1-8H,9-12H2,(H,27,30)/b14-8-.
What are the key properties of N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide?
N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide has a molecular weight of 456.82 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 153463831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).