N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H12Cl2F6N2O2 — CID 11958545

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIInChI=1S/C19H12Cl2F6N2O2/c20-12-2-1-3-13(21)16(12)14-7-15(31-29-14)17(30)28-8-9-4-10(18(22,23)24)6-11(5-9)19(25,26)27/h1-6,15H,7-8H2,(H,28,30)
InChIKeyIYAAQUIXTCCGES-UHFFFAOYSA-N
MW485.21 g/mol
LogP5.84
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 11958545) has the molecular formula C19H12Cl2F6N2O2 and a molecular weight of 485.21 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID11958545
Molecular FormulaC19H12Cl2F6N2O2
Molecular Weight485.21 g/mol
Exact Mass484.02
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1
InChIInChI=1S/C19H12Cl2F6N2O2/c20-12-2-1-3-13(21)16(12)14-7-15(31-29-14)17(30)28-8-9-4-10(18(22,23)24)6-11(5-9)19(25,26)27/h1-6,15H,7-8H2,(H,28,30)
InChIKeyIYAAQUIXTCCGES-UHFFFAOYSA-N
XLogP5.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.21
LogP ≤ 55.84
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-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 11958545) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2c(Cl)cccc2Cl)=NO1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IYAAQUIXTCCGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2O2/c20-12-2-1-3-13(21)16(12)14-7-15(31-29-14)17(30)28-8-9-4-10(18(22,23)24)6-11(5-9)19(25,26)27/h1-6,15H,7-8H2,(H,28,30).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 485.21 g/mol, XLogP of 5.84, 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-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 11958545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).