4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide

C23H14F9N3O2S — CID 25217715

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESO=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H14F9N3O2S/c24-21(25,26)15-5-14(6-16(7-15)22(27,28)29)20(23(30,31)32)8-18(35-37-20)12-1-3-13(4-2-12)19(36)33-9-17-10-38-11-34-17/h1-7,10-11H,8-9H2,(H,33,36)
InChIKeyDDEMJGXFFWBLPZ-UHFFFAOYSA-N
MW567.43 g/mol
LogP6.69
Rot. Bonds5

About 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 25217715) has the molecular formula C23H14F9N3O2S and a molecular weight of 567.43 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID25217715
Molecular FormulaC23H14F9N3O2S
Molecular Weight567.43 g/mol
Exact Mass567.07
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESO=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H14F9N3O2S/c24-21(25,26)15-5-14(6-16(7-15)22(27,28)29)20(23(30,31)32)8-18(35-37-20)12-1-3-13(4-2-12)19(36)33-9-17-10-38-11-34-17/h1-7,10-11H,8-9H2,(H,33,36)
InChIKeyDDEMJGXFFWBLPZ-UHFFFAOYSA-N
XLogP6.69
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 25217715) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide is O=C(NCc1cscn1)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is DDEMJGXFFWBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F9N3O2S/c24-21(25,26)15-5-14(6-16(7-15)22(27,28)29)20(23(30,31)32)8-18(35-37-20)12-1-3-13(4-2-12)19(36)33-9-17-10-38-11-34-17/h1-7,10-11H,8-9H2,(H,33,36).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 567.43 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 25217715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).