2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine

C21H12F6N4O3 — CID 19582756

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccco2)nc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(F)(F)F)n1
InChIInChI=1S/C21H12F6N4O3/c22-20(23,24)17-9-13(14-2-1-5-32-14)28-19(29-17)31-18(21(25,26)27)10-12(30-31)11-3-4-15-16(8-11)34-7-6-33-15/h1-5,8-10H,6-7H2
InChIKeyKXCXEZUKQTYIBM-UHFFFAOYSA-N
MW482.34 g/mol
LogP5.40
Rot. Bonds3

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 19582756) has the molecular formula C21H12F6N4O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID19582756
Molecular FormulaC21H12F6N4O3
Molecular Weight482.34 g/mol
Exact Mass482.08
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccco2)nc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(F)(F)F)n1
InChIInChI=1S/C21H12F6N4O3/c22-20(23,24)17-9-13(14-2-1-5-32-14)28-19(29-17)31-18(21(25,26)27)10-12(30-31)11-3-4-15-16(8-11)34-7-6-33-15/h1-5,8-10H,6-7H2
InChIKeyKXCXEZUKQTYIBM-UHFFFAOYSA-N
XLogP5.40
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.34
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine (CID 19582756) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(-c2ccco2)nc(-n2nc(-c3ccc4c(c3)OCCO4)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is KXCXEZUKQTYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4O3/c22-20(23,24)17-9-13(14-2-1-5-32-14)28-19(29-17)31-18(21(25,26)27)10-12(30-31)11-3-4-15-16(8-11)34-7-6-33-15/h1-5,8-10H,6-7H2.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 482.34 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19582756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).