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

C27H18Cl2F3N3O2 — CID 23658365

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C27H18Cl2F3N3O2/c28-17-11-16(12-18(29)13-17)26(27(30,31)32)14-24(35-37-26)22-8-9-23(21-7-2-1-6-20(21)22)25(36)34-15-19-5-3-4-10-33-19/h1-13H,14-15H2,(H,34,36)
InChIKeyWOLIBEUQVDXWSS-UHFFFAOYSA-N
MW544.36 g/mol
LogP7.05
Rot. Bonds5

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide (PubChem CID 23658365) has the molecular formula C27H18Cl2F3N3O2 and a molecular weight of 544.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
PubChem CID23658365
Molecular FormulaC27H18Cl2F3N3O2
Molecular Weight544.36 g/mol
Exact Mass543.07
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C27H18Cl2F3N3O2/c28-17-11-16(12-18(29)13-17)26(27(30,31)32)14-24(35-37-26)22-8-9-23(21-7-2-1-6-20(21)22)25(36)34-15-19-5-3-4-10-33-19/h1-13H,14-15H2,(H,34,36)
InChIKeyWOLIBEUQVDXWSS-UHFFFAOYSA-N
XLogP7.05
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.36
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide (CID 23658365) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide is O=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide?
The InChIKey is WOLIBEUQVDXWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3N3O2/c28-17-11-16(12-18(29)13-17)26(27(30,31)32)14-24(35-37-26)22-8-9-23(21-7-2-1-6-20(21)22)25(36)34-15-19-5-3-4-10-33-19/h1-13H,14-15H2,(H,34,36).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide has a molecular weight of 544.36 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 23658365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).