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

C23H17F9N2O2S — CID 58270991

IUPAC4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C23H17F9N2O2S/c1-11-4-12(2-3-17(11)19(35)33-16-9-37-10-16)18-8-20(36-34-18,23(30,31)32)13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,16H,8-10H2,1H3,(H,33,35)
InChIKeyGNHIPJCERBHGSH-UHFFFAOYSA-N
MW556.45 g/mol
LogP6.46
Rot. Bonds4

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

4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 58270991) has the molecular formula C23H17F9N2O2S and a molecular weight of 556.45 g/mol. Its IUPAC name is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID58270991
Molecular FormulaC23H17F9N2O2S
Molecular Weight556.45 g/mol
Exact Mass556.09
IUPAC Name4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C23H17F9N2O2S/c1-11-4-12(2-3-17(11)19(35)33-16-9-37-10-16)18-8-20(36-34-18,23(30,31)32)13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,16H,8-10H2,1H3,(H,33,35)
InChIKeyGNHIPJCERBHGSH-UHFFFAOYSA-N
XLogP6.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 56.46
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-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 58270991) is 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is GNHIPJCERBHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F9N2O2S/c1-11-4-12(2-3-17(11)19(35)33-16-9-37-10-16)18-8-20(36-34-18,23(30,31)32)13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,16H,8-10H2,1H3,(H,33,35).
What are the key properties of 4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 556.45 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 58270991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).