[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite

C18H22ClF3N3O6P — CID 165399119

IUPAC[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite
SMILESCN(COP(O)O)C(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)N(C)C=O
InChIInChI=1S/C18H22ClF3N3O6P/c1-23(9-26)15(17(28)24(2)10-31-32(29)30)3-4-16(27)25-7-11-5-13(18(20,21)22)14(19)6-12(11)8-25/h5-6,9,15,29-30H,3-4,7-8,10H2,1-2H3
InChIKeyJXRWIFGRCOXIPM-UHFFFAOYSA-N
MW499.81 g/mol
LogP2.08
Rot. Bonds9

About [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite

[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite (PubChem CID 165399119) has the molecular formula C18H22ClF3N3O6P and a molecular weight of 499.81 g/mol. Its IUPAC name is [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite.

Molecular Properties

Compound Name[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite
PubChem CID165399119
Molecular FormulaC18H22ClF3N3O6P
Molecular Weight499.81 g/mol
Exact Mass499.09
IUPAC Name[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite
SMILESCN(COP(O)O)C(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)N(C)C=O
InChIInChI=1S/C18H22ClF3N3O6P/c1-23(9-26)15(17(28)24(2)10-31-32(29)30)3-4-16(27)25-7-11-5-13(18(20,21)22)14(19)6-12(11)8-25/h5-6,9,15,29-30H,3-4,7-8,10H2,1-2H3
InChIKeyJXRWIFGRCOXIPM-UHFFFAOYSA-N
XLogP2.08
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[5-[[[2-(4-Chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphate
CID 156058451
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
CID 156822926
CID 156822926
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823066
CID 156823066
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphite
CID 165399087
[4-[3-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxo-3-(phosphonooxymethyl)imidazolidin-1-yl]methyl dihydrogen phosphate
CID 165399147
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
[[5-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl 2,2-dimethylpropanoate
CID 167224355
CID 156822927
CID 156822927
CID 156823067
CID 156823067
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]formamide
CID 156823102

Frequently Asked Questions

What is the IUPAC name of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite?
The IUPAC name of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite (CID 165399119) is [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite.
What is the SMILES notation for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite?
The canonical SMILES for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite is CN(COP(O)O)C(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)N(C)C=O.
What is the InChIKey of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite?
The InChIKey is JXRWIFGRCOXIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N3O6P/c1-23(9-26)15(17(28)24(2)10-31-32(29)30)3-4-16(27)25-7-11-5-13(18(20,21)22)14(19)6-12(11)8-25/h5-6,9,15,29-30H,3-4,7-8,10H2,1-2H3.
What are the key properties of [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite?
[[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite has a molecular weight of 499.81 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-[formyl(methyl)amino]-5-oxopentanoyl]-methylamino]methyl dihydrogen phosphite is sourced from PubChem (CID 165399119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).