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

C22H16F6N4O3 — CID 147463507

IUPACN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C22H16F6N4O3/c1-11-17(29-20(33)16-9-19(35-31-16)18-4-3-7-34-18)10-32(30-11)12(2)14-6-5-13(21(23,24)25)8-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,29,33)
InChIKeyFAJIZLDAVKVEBU-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.34
Rot. Bonds5

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

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 147463507) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID147463507
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC NameN-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1
InChIInChI=1S/C22H16F6N4O3/c1-11-17(29-20(33)16-9-19(35-31-16)18-4-3-7-34-18)10-32(30-11)12(2)14-6-5-13(21(23,24)25)8-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,29,33)
InChIKeyFAJIZLDAVKVEBU-UHFFFAOYSA-N
XLogP6.34
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide (CID 147463507) is N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is Cc1nn(C(C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccco2)on1.
What is the InChIKey of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is FAJIZLDAVKVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11-17(29-20(33)16-9-19(35-31-16)18-4-3-7-34-18)10-32(30-11)12(2)14-6-5-13(21(23,24)25)8-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,29,33).
What are the key properties of N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 498.38 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 147463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).