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

C20H13F9N2O2 — CID 23640771

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C20H13F9N2O2/c21-18(22,23)12-3-1-11(2-4-12)15-8-16(33-31-15)17(32)30-9-10-5-13(19(24,25)26)7-14(6-10)20(27,28)29/h1-7,16H,8-9H2,(H,30,32)
InChIKeyCMLNWYBYWBHOOI-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.55
Rot. Bonds4

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 23640771) has the molecular formula C20H13F9N2O2 and a molecular weight of 484.32 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID23640771
Molecular FormulaC20H13F9N2O2
Molecular Weight484.32 g/mol
Exact Mass484.08
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C20H13F9N2O2/c21-18(22,23)12-3-1-11(2-4-12)15-8-16(33-31-15)17(32)30-9-10-5-13(19(24,25)26)7-14(6-10)20(27,28)29/h1-7,16H,8-9H2,(H,30,32)
InChIKeyCMLNWYBYWBHOOI-UHFFFAOYSA-N
XLogP5.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 23640771) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CMLNWYBYWBHOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N2O2/c21-18(22,23)12-3-1-11(2-4-12)15-8-16(33-31-15)17(32)30-9-10-5-13(19(24,25)26)7-14(6-10)20(27,28)29/h1-7,16H,8-9H2,(H,30,32).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 484.32 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 23640771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).