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

C21H14F6N4O3 — CID 147002331

IUPACN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C21H14F6N4O3/c1-11-16(28-19(32)15-8-18(34-30-15)17-3-2-6-33-17)10-31(29-11)9-12-4-5-13(20(22,23)24)7-14(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,28,32)
InChIKeyASGVBBOYGVIMLJ-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.78
Rot. Bonds5

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

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 147002331) has the molecular formula C21H14F6N4O3 and a molecular weight of 484.36 g/mol. Its IUPAC name is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID147002331
Molecular FormulaC21H14F6N4O3
Molecular Weight484.36 g/mol
Exact Mass484.10
IUPAC NameN-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C21H14F6N4O3/c1-11-16(28-19(32)15-8-18(34-30-15)17-3-2-6-33-17)10-31(29-11)9-12-4-5-13(20(22,23)24)7-14(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,28,32)
InChIKeyASGVBBOYGVIMLJ-UHFFFAOYSA-N
XLogP5.78
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 147002331) is N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is Cc1nn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1.
What is the InChIKey of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is ASGVBBOYGVIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3/c1-11-16(28-19(32)15-8-18(34-30-15)17-3-2-6-33-17)10-31(29-11)9-12-4-5-13(20(22,23)24)7-14(12)21(25,26)27/h2-8,10H,9H2,1H3,(H,28,32).
What are the key properties of N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 484.36 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).