8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one

C19H12ClF6N5O3 — CID 168938315

IUPAC8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OC(C(F)(F)F)c2cccc(Oc3ncc(Cl)cn3)c2N1CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C19H12ClF6N5O3/c20-10-8-27-16(28-9-10)33-12-3-1-2-11-14(12)31(17(32)34-15(11)19(24,25)26)7-6-30-5-4-13(29-30)18(21,22)23/h1-5,8-9,15H,6-7H2
InChIKeyHUDCVJZAOFMASF-UHFFFAOYSA-N
MW507.78 g/mol
LogP5.40
Rot. Bonds5

About 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one

8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one (PubChem CID 168938315) has the molecular formula C19H12ClF6N5O3 and a molecular weight of 507.78 g/mol. Its IUPAC name is 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one
PubChem CID168938315
Molecular FormulaC19H12ClF6N5O3
Molecular Weight507.78 g/mol
Exact Mass507.05
IUPAC Name8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OC(C(F)(F)F)c2cccc(Oc3ncc(Cl)cn3)c2N1CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C19H12ClF6N5O3/c20-10-8-27-16(28-9-10)33-12-3-1-2-11-14(12)31(17(32)34-15(11)19(24,25)26)7-6-30-5-4-13(29-30)18(21,22)23/h1-5,8-9,15H,6-7H2
InChIKeyHUDCVJZAOFMASF-UHFFFAOYSA-N
XLogP5.40
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one (CID 168938315) is 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one is O=C1OC(C(F)(F)F)c2cccc(Oc3ncc(Cl)cn3)c2N1CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one?
The InChIKey is HUDCVJZAOFMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF6N5O3/c20-10-8-27-16(28-9-10)33-12-3-1-2-11-14(12)31(17(32)34-15(11)19(24,25)26)7-6-30-5-4-13(29-30)18(21,22)23/h1-5,8-9,15H,6-7H2.
What are the key properties of 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one?
8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one has a molecular weight of 507.78 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloropyrimidin-2-yl)oxy-4-(trifluoromethyl)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 168938315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).