2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide

C20H22F3N3O4 — CID 108934796

IUPAC2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide
SMILESO=C(NCCCNC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)19(30)25-10-4-9-24-16(27)12-7-8-14-15(11-12)18(29)26(17(14)28)13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H,24,27)(H,25,30)
InChIKeyJZKTTWSTYWEDAJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.41
Rot. Bonds6

About 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide

2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide (PubChem CID 108934796) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide
PubChem CID108934796
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide
SMILESO=C(NCCCNC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H22F3N3O4/c21-20(22,23)19(30)25-10-4-9-24-16(27)12-7-8-14-15(11-12)18(29)26(17(14)28)13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H,24,27)(H,25,30)
InChIKeyJZKTTWSTYWEDAJ-UHFFFAOYSA-N
XLogP2.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 34375747
2-cyclohexyl-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540506
2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108572001
2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]acetic acid
CID 119171454
2-cyclohexyl-1,3-dioxo-N-(2-phenoxyethyl)isoindole-5-carboxamide
CID 27758114
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]isoindole-5-carboxamide
CID 108933259
2-cyclohexyl-1,3-dioxo-N-(3-piperazin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 119391733
2-cyclohexyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540023
N-(2-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119627052
2-cyclohexyl-1,3-dioxo-N-[3-oxo-3-(propan-2-ylamino)propyl]isoindole-5-carboxamide
CID 55599710
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
phenyl N-[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571993

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide?
The IUPAC name of 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide (CID 108934796) is 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide is O=C(NCCCNC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide?
The InChIKey is JZKTTWSTYWEDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c21-20(22,23)19(30)25-10-4-9-24-16(27)12-7-8-14-15(11-12)18(29)26(17(14)28)13-5-2-1-3-6-13/h7-8,11,13H,1-6,9-10H2,(H,24,27)(H,25,30).
What are the key properties of 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide?
2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1,3-dioxo-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 108934796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).