(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C24H27F3N2O3 — CID 124855999

IUPAC(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=C[C@@H]2C(=O)N(CC(F)(F)F)C(=O)[C@H]2[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H27F3N2O3/c1-15-7-8-18-20(23(32)29(21(18)30)14-24(25,26)27)19(15)22(31)28-11-9-17(10-12-28)13-16-5-3-2-4-6-16/h2-8,15,17-20H,9-14H2,1H3/t15-,18+,19-,20-/m1/s1
InChIKeyDNSYTAUTIOVKHF-XWPNQZOQSA-N
MW448.49 g/mol
LogP3.45
Rot. Bonds4

About (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124855999) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID124855999
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=C[C@@H]2C(=O)N(CC(F)(F)F)C(=O)[C@H]2[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H27F3N2O3/c1-15-7-8-18-20(23(32)29(21(18)30)14-24(25,26)27)19(15)22(31)28-11-9-17(10-12-28)13-16-5-3-2-4-6-16/h2-8,15,17-20H,9-14H2,1H3/t15-,18+,19-,20-/m1/s1
InChIKeyDNSYTAUTIOVKHF-XWPNQZOQSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379093
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
4-(4-benzylpiperidine-1-carbonyl)-1-phenylimidazolidin-2-one
CID 134795753
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 124855999) is (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=C[C@@H]2C(=O)N(CC(F)(F)F)C(=O)[C@H]2[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DNSYTAUTIOVKHF-XWPNQZOQSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-15-7-8-18-20(23(32)29(21(18)30)14-24(25,26)27)19(15)22(31)28-11-9-17(10-12-28)13-16-5-3-2-4-6-16/h2-8,15,17-20H,9-14H2,1H3/t15-,18+,19-,20-/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 448.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-4-(4-benzylpiperidine-1-carbonyl)-5-methyl-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124855999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).