2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C29H33F3N4O3 — CID 118930542

IUPAC2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1noc(C)c1CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C29H33F3N4O3/c1-17-21(18(2)39-35-17)11-13-33-26(37)24-10-9-22(19-7-6-8-20(15-19)29(30,31)32)23-12-14-36(16-25(23)24)27(38)34-28(3,4)5/h6-10,15H,11-14,16H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyLMSXMSQQQBJEOB-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.82
Rot. Bonds5

About 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930542) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930542
Molecular FormulaC29H33F3N4O3
Molecular Weight542.60 g/mol
Exact Mass542.25
IUPAC Name2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1noc(C)c1CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C29H33F3N4O3/c1-17-21(18(2)39-35-17)11-13-33-26(37)24-10-9-22(19-7-6-8-20(15-19)29(30,31)32)23-12-14-36(16-25(23)24)27(38)34-28(3,4)5/h6-10,15H,11-14,16H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyLMSXMSQQQBJEOB-UHFFFAOYSA-N
XLogP5.82
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.82
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-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930542) is 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cc1noc(C)c1CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is LMSXMSQQQBJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-17-21(18(2)39-35-17)11-13-33-26(37)24-10-9-22(19-7-6-8-20(15-19)29(30,31)32)23-12-14-36(16-25(23)24)27(38)34-28(3,4)5/h6-10,15H,11-14,16H2,1-5H3,(H,33,37)(H,34,38).
What are the key properties of 2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 542.60 g/mol, XLogP of 5.82, 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-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).