5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide

C26H17Cl2F3N4O2 — CID 23658390

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccncc12
InChIInChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-23(35-37-25)20-4-5-21(22-14-32-8-6-19(20)22)24(36)34-13-18-3-1-2-7-33-18/h1-11,14H,12-13H2,(H,34,36)
InChIKeyXEEZXJZUSUQPMN-UHFFFAOYSA-N
MW545.35 g/mol
LogP6.45
Rot. Bonds5

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide (PubChem CID 23658390) has the molecular formula C26H17Cl2F3N4O2 and a molecular weight of 545.35 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide
PubChem CID23658390
Molecular FormulaC26H17Cl2F3N4O2
Molecular Weight545.35 g/mol
Exact Mass544.07
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccncc12
InChIInChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-23(35-37-25)20-4-5-21(22-14-32-8-6-19(20)22)24(36)34-13-18-3-1-2-7-33-18/h1-11,14H,12-13H2,(H,34,36)
InChIKeyXEEZXJZUSUQPMN-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 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide (CID 23658390) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide is O=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccncc12.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide?
The InChIKey is XEEZXJZUSUQPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N4O2/c27-16-9-15(10-17(28)11-16)25(26(29,30)31)12-23(35-37-25)20-4-5-21(22-14-32-8-6-19(20)22)24(36)34-13-18-3-1-2-7-33-18/h1-11,14H,12-13H2,(H,34,36).
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-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 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)isoquinoline-8-carboxamide is sourced from PubChem (CID 23658390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).