[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate

C26H31F3N4O3S — CID 142427952

IUPAC[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)c1cc(C(F)(F)F)cnc1COC(=O)N1Cc2ccc(C(=O)N3CCC(SN)CC3)cc2C1
InChIInChI=1S/C26H31F3N4O3S/c1-25(2,3)21-11-19(26(27,28)29)12-31-22(21)15-36-24(35)33-13-17-5-4-16(10-18(17)14-33)23(34)32-8-6-20(37-30)7-9-32/h4-5,10-12,20H,6-9,13-15,30H2,1-3H3
InChIKeyVBOBZXTWQPMWHR-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.26
Rot. Bonds4

About [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate

[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 142427952) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID142427952
Molecular FormulaC26H31F3N4O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC Name[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)c1cc(C(F)(F)F)cnc1COC(=O)N1Cc2ccc(C(=O)N3CCC(SN)CC3)cc2C1
InChIInChI=1S/C26H31F3N4O3S/c1-25(2,3)21-11-19(26(27,28)29)12-31-22(21)15-36-24(35)33-13-17-5-4-16(10-18(17)14-33)23(34)32-8-6-20(37-30)7-9-32/h4-5,10-12,20H,6-9,13-15,30H2,1-3H3
InChIKeyVBOBZXTWQPMWHR-UHFFFAOYSA-N
XLogP5.26
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-sulfinamoylbenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 145279523
[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600840
[4-[6-amino-5-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58886121
2-(2,4-ditert-butylphenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179725
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 108552716
ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289
(4-aminopiperidin-1-yl)-[2-[8-methyl-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methanone
CID 86302157
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
[3-(2,2-dimethylpropanoylamino)-5-(trifluoromethyl)-2-pyridinyl]methyl (3aS,6aR)-3a-methoxy-2-(4-sulfamoylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140890171
[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146135225
1-(2-methyl-1,3-dihydroisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 84613952

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate (CID 142427952) is [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)c1cc(C(F)(F)F)cnc1COC(=O)N1Cc2ccc(C(=O)N3CCC(SN)CC3)cc2C1.
What is the InChIKey of [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VBOBZXTWQPMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-25(2,3)21-11-19(26(27,28)29)12-31-22(21)15-36-24(35)33-13-17-5-4-16(10-18(17)14-33)23(34)32-8-6-20(37-30)7-9-32/h4-5,10-12,20H,6-9,13-15,30H2,1-3H3.
What are the key properties of [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate?
[3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-(trifluoromethyl)-2-pyridinyl]methyl 5-(4-aminosulfanylpiperidine-1-carbonyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 142427952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).