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

C28H31F3N4O3 — CID 138584120

IUPAC1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(N)=O)c2C1C(C)(C)C)c1ncco1
InChIInChI=1S/C28H31F3N4O3/c1-16(25-33-11-13-38-25)15-34-26(37)35-12-10-20-19(17-6-5-7-18(14-17)28(29,30)31)8-9-21(24(32)36)22(20)23(35)27(2,3)4/h5-9,11,13-14,16,23H,10,12,15H2,1-4H3,(H2,32,36)(H,34,37)
InChIKeyNVBRSTHKPLHXIN-UHFFFAOYSA-N
MW528.58 g/mol
LogP5.92
Rot. Bonds5

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

1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 138584120) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID138584120
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(CNC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(N)=O)c2C1C(C)(C)C)c1ncco1
InChIInChI=1S/C28H31F3N4O3/c1-16(25-33-11-13-38-25)15-34-26(37)35-12-10-20-19(17-6-5-7-18(14-17)28(29,30)31)8-9-21(24(32)36)22(20)23(35)27(2,3)4/h5-9,11,13-14,16,23H,10,12,15H2,1-4H3,(H2,32,36)(H,34,37)
InChIKeyNVBRSTHKPLHXIN-UHFFFAOYSA-N
XLogP5.92
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 138584120) is 1-tert-butyl-2-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 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(CNC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(N)=O)c2C1C(C)(C)C)c1ncco1.
What is the InChIKey of 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is NVBRSTHKPLHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-16(25-33-11-13-38-25)15-34-26(37)35-12-10-20-19(17-6-5-7-18(14-17)28(29,30)31)8-9-21(24(32)36)22(20)23(35)27(2,3)4/h5-9,11,13-14,16,23H,10,12,15H2,1-4H3,(H2,32,36)(H,34,37).
What are the key properties of 1-tert-butyl-2-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
1-tert-butyl-2-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 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-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 138584120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).