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

C28H33F3N4O3 — CID 130449481

IUPAC2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1ncco1
InChIInChI=1S/C28H33F3N4O3/c1-17(25-32-11-13-38-25)15-33-24(36)22-9-8-20(18-6-5-7-19(14-18)28(29,30)31)21-10-12-35(16-23(21)22)26(37)34-27(2,3)4/h5-9,11,13-14,17,22-23H,10,12,15-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyJCUUVQBLVYEEMJ-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.38
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449481) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449481
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1ncco1
InChIInChI=1S/C28H33F3N4O3/c1-17(25-32-11-13-38-25)15-33-24(36)22-9-8-20(18-6-5-7-19(14-18)28(29,30)31)21-10-12-35(16-23(21)22)26(37)34-27(2,3)4/h5-9,11,13-14,17,22-23H,10,12,15-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyJCUUVQBLVYEEMJ-UHFFFAOYSA-N
XLogP5.38
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449481) is 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-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-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(CNC(=O)C1C=CC(c2cccc(C(F)(F)F)c2)=C2CCN(C(=O)NC(C)(C)C)CC21)c1ncco1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is JCUUVQBLVYEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-17(25-32-11-13-38-25)15-33-24(36)22-9-8-20(18-6-5-7-19(14-18)28(29,30)31)21-10-12-35(16-23(21)22)26(37)34-27(2,3)4/h5-9,11,13-14,17,22-23H,10,12,15-16H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 530.59 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).