2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

C26H30F3N5O2S — CID 130449434

IUPAC2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1nncs1
InChIInChI=1S/C26H30F3N5O2S/c1-15(23-33-30-14-37-23)31-22(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(13-21(19)20)24(36)32-25(2,3)4/h5-9,12,14-15,20-21H,10-11,13H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyJCPFKLYIMOXWQY-UHFFFAOYSA-N
MW533.62 g/mol
LogP5.20
Rot. Bonds4

About 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449434) has the molecular formula C26H30F3N5O2S and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449434
Molecular FormulaC26H30F3N5O2S
Molecular Weight533.62 g/mol
Exact Mass533.21
IUPAC Name2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1nncs1
InChIInChI=1S/C26H30F3N5O2S/c1-15(23-33-30-14-37-23)31-22(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(13-21(19)20)24(36)32-25(2,3)4/h5-9,12,14-15,20-21H,10-11,13H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyJCPFKLYIMOXWQY-UHFFFAOYSA-N
XLogP5.20
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449434) is 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(NC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1nncs1.
What is the InChIKey of 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is JCPFKLYIMOXWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2S/c1-15(23-33-30-14-37-23)31-22(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(13-21(19)20)24(36)32-25(2,3)4/h5-9,12,14-15,20-21H,10-11,13H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 533.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[1-(1,3,4-thiadiazol-2-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).