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

C28H31F3N4O3 — CID 118930810

IUPAC2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1ncco1
InChIInChI=1S/C28H31F3N4O3/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/h5-9,11,13-14,17H,10,12,15-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyQHMWVHIBINWRKH-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.76
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930810) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 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-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930810
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1ncco1
InChIInChI=1S/C28H31F3N4O3/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/h5-9,11,13-14,17H,10,12,15-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyQHMWVHIBINWRKH-UHFFFAOYSA-N
XLogP5.76
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.76
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-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930810) is 2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-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-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)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-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is QHMWVHIBINWRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/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/h5-9,11,13-14,17H,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-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.76, 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-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).