4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide

C21H16F6N4O2 — CID 177051394

IUPAC4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)oc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H16F6N4O2/c1-10-17(33-19(30-10)21(25,26)27)18(32)31-14-4-2-3-12-9-29-15(8-13(12)14)11-5-6-28-16(7-11)20(22,23)24/h5-9,14H,2-4H2,1H3,(H,31,32)
InChIKeyAKOXSJQAGWUXBX-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.29
Rot. Bonds3

About 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide

4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide (PubChem CID 177051394) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide
PubChem CID177051394
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)oc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H16F6N4O2/c1-10-17(33-19(30-10)21(25,26)27)18(32)31-14-4-2-3-12-9-29-15(8-13(12)14)11-5-6-28-16(7-11)20(22,23)24/h5-9,14H,2-4H2,1H3,(H,31,32)
InChIKeyAKOXSJQAGWUXBX-UHFFFAOYSA-N
XLogP5.29
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide (CID 177051394) is 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide is Cc1nc(C(F)(F)F)oc1C(=O)NC1CCCc2cnc(-c3ccnc(C(F)(F)F)c3)cc21.
What is the InChIKey of 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is AKOXSJQAGWUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c1-10-17(33-19(30-10)21(25,26)27)18(32)31-14-4-2-3-12-9-29-15(8-13(12)14)11-5-6-28-16(7-11)20(22,23)24/h5-9,14H,2-4H2,1H3,(H,31,32).
What are the key properties of 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide?
4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethyl)-N-[3-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydroisoquinolin-5-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 177051394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).