(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C17H30F3N3 — CID 97409932

IUPAC(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CCN(C[C@@H]2CCC[C@@H]3CN(CCC(F)(F)F)C[C@@H]32)CC1
InChIInChI=1S/C17H30F3N3/c1-21-7-9-22(10-8-21)11-14-3-2-4-15-12-23(13-16(14)15)6-5-17(18,19)20/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyFTFRFDJKOKZYAL-ARFHVFGLSA-N
MW333.44 g/mol
LogP2.53
Rot. Bonds4

About (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 97409932) has the molecular formula C17H30F3N3 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID97409932
Molecular FormulaC17H30F3N3
Molecular Weight333.44 g/mol
Exact Mass333.24
IUPAC Name(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCN1CCN(C[C@@H]2CCC[C@@H]3CN(CCC(F)(F)F)C[C@@H]32)CC1
InChIInChI=1S/C17H30F3N3/c1-21-7-9-22(10-8-21)11-14-3-2-4-15-12-23(13-16(14)15)6-5-17(18,19)20/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1
InChIKeyFTFRFDJKOKZYAL-ARFHVFGLSA-N
XLogP2.53
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

ethane;1-methyl-4-(3,3,3-trifluoropropyl)piperazine
CID 145006572
2-[(4-methylpiperazin-1-yl)methyl]cyclopentan-1-ol
CID 62609875
2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclopentan-1-ol
CID 62610755
3-methyl-1-(3,3,3-trifluoropropyl)piperidine
CID 77147847
cyclohexylmethyl-[[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]azanide
CID 154495144
1-[(1,4-dimethylpiperidin-3-yl)methyl]-4-methylpiperazine
CID 126739578
[(1R,2S)-2-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]methanol
CID 141428112
4-[[(3aR,4S,7aR)-2-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine
CID 124911160
[(3S)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]azanide
CID 159332377
1-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 23236212
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-amine
CID 154351427
(4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-amine
CID 142824086

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 97409932) is (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CN1CCN(C[C@@H]2CCC[C@@H]3CN(CCC(F)(F)F)C[C@@H]32)CC1.
What is the InChIKey of (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is FTFRFDJKOKZYAL-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H30F3N3/c1-21-7-9-22(10-8-21)11-14-3-2-4-15-12-23(13-16(14)15)6-5-17(18,19)20/h14-16H,2-13H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 333.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 97409932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).