6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C21H20ClF3N2O — CID 165379004

IUPAC6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3Cc4cccc(Cl)c4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C21H20ClF3N2O/c1-12(2)27-11-17-15(20(27)28)6-13(7-18(17)21(23,24)25)8-26-9-14-4-3-5-19(22)16(14)10-26/h3-7,12H,8-11H2,1-2H3
InChIKeyVGPAVQXGCPNWJH-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.24
Rot. Bonds3

About 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379004) has the molecular formula C21H20ClF3N2O and a molecular weight of 408.85 g/mol. Its IUPAC name is 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379004
Molecular FormulaC21H20ClF3N2O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC Name6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC(C)N1Cc2c(cc(CN3Cc4cccc(Cl)c4C3)cc2C(F)(F)F)C1=O
InChIInChI=1S/C21H20ClF3N2O/c1-12(2)27-11-17-15(20(27)28)6-13(7-18(17)21(23,24)25)8-26-9-14-4-3-5-19(22)16(14)10-26/h3-7,12H,8-11H2,1-2H3
InChIKeyVGPAVQXGCPNWJH-UHFFFAOYSA-N
XLogP5.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[3-Chloro-4-(pyrrolidine-1-carbonyl)phenyl]-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217408
6-chloro-2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67189726
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
[3-(2-Chlorophenyl)-4-methylphenyl]-(2,5-dihydropyrrol-1-yl)methanone
CID 127053040
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
CID 24944533
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029944
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943399
6-chloro-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
CID 10221298
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
CID 14975973
N-[(2-chloro-6-fluorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 18079973
8-(4-Chlorobenzoyl)-2,6-bis(2-methylpropyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1984465
2-[1-[1-[2-(3-chlorophenyl)acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134796950

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379004) is 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CC(C)N1Cc2c(cc(CN3Cc4cccc(Cl)c4C3)cc2C(F)(F)F)C1=O.
What is the InChIKey of 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VGPAVQXGCPNWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O/c1-12(2)27-11-17-15(20(27)28)6-13(7-18(17)21(23,24)25)8-26-9-14-4-3-5-19(22)16(14)10-26/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 408.85 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).