3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H18F6N2O2 — CID 16681992

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1
InChIInChI=1S/C21H18F6N2O2/c1-12-2-4-13(5-3-12)6-7-28-19(30)18-11-17(29-31-18)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18H,6-7,11H2,1H3,(H,28,30)
InChIKeyPHZIMKCBCOAPRD-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.88
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681992) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681992
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1
InChIInChI=1S/C21H18F6N2O2/c1-12-2-4-13(5-3-12)6-7-28-19(30)18-11-17(29-31-18)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18H,6-7,11H2,1H3,(H,28,30)
InChIKeyPHZIMKCBCOAPRD-UHFFFAOYSA-N
XLogP4.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681992) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(CCNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PHZIMKCBCOAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-12-2-4-13(5-3-12)6-7-28-19(30)18-11-17(29-31-18)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h2-5,8-10,18H,6-7,11H2,1H3,(H,28,30).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).