N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

C17H25F3N2O3 — CID 78884423

IUPACN-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H25F3N2O3/c1-2-3-9-21(11-17(18,19)20)14(23)8-10-22-15(24)12-6-4-5-7-13(12)16(22)25/h12-13H,2-11H2,1H3
InChIKeyOFFSNGRJKPGYRD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.74
Rot. Bonds7

About N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78884423) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78884423
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC NameN-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C17H25F3N2O3/c1-2-3-9-21(11-17(18,19)20)14(23)8-10-22-15(24)12-6-4-5-7-13(12)16(22)25/h12-13H,2-11H2,1H3
InChIKeyOFFSNGRJKPGYRD-UHFFFAOYSA-N
XLogP2.74
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
2-(4-(Diethyl(methyl)-lambda(5)-azanyl)-1-methylbutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 414114
4-[(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 156496950
Ethane;2-[[3-(trifluoromethyl)piperidin-4-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 156792559
2-[2-(Diethylamino)ethyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 312039
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10374810
2-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 49071839
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 78779826
N-butyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78867590
2-(3-Amino-2,2-difluoropropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 113577860
2-[1-[3-(2,2-Difluoroethyl)azetidin-1-yl]-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 132387171

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 78884423) is N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is CCCCN(CC(F)(F)F)C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OFFSNGRJKPGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3/c1-2-3-9-21(11-17(18,19)20)14(23)8-10-22-15(24)12-6-4-5-7-13(12)16(22)25/h12-13H,2-11H2,1H3.
What are the key properties of N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 362.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78884423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).