1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

C26H17Cl2F3N4O2 — CID 23658391

IUPAC1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-22(35-37-25)23-20-7-2-1-6-19(20)21(14-33-23)24(36)34-13-18-5-3-4-8-32-18/h1-11,14H,12-13H2,(H,34,36)
InChIKeyRGQHUBAIPLIAFQ-UHFFFAOYSA-N
MW545.35 g/mol
LogP6.45
Rot. Bonds5

About 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide

1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 23658391) has the molecular formula C26H17Cl2F3N4O2 and a molecular weight of 545.35 g/mol. Its IUPAC name is 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
PubChem CID23658391
Molecular FormulaC26H17Cl2F3N4O2
Molecular Weight545.35 g/mol
Exact Mass544.07
IUPAC Name1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-22(35-37-25)23-20-7-2-1-6-19(20)21(14-33-23)24(36)34-13-18-5-3-4-8-32-18/h1-11,14H,12-13H2,(H,34,36)
InChIKeyRGQHUBAIPLIAFQ-UHFFFAOYSA-N
XLogP6.45
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.35
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide (CID 23658391) is 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide is O=C(NCc1ccccn1)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is RGQHUBAIPLIAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-22(35-37-25)23-20-7-2-1-6-19(20)21(14-33-23)24(36)34-13-18-5-3-4-8-32-18/h1-11,14H,12-13H2,(H,34,36).
What are the key properties of 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide?
1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 545.35 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 23658391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).