oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate

C22H23ClF4N2O5S — CID 155165138

IUPACoxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OCC1CCCCO1
InChIInChI=1S/C22H23ClF4N2O5S/c1-3-16(20(31)34-11-12-6-4-5-7-33-12)35-17-9-15(14(24)8-13(17)23)29-19(30)10-18(22(25,26)27)28(2)21(29)32/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyJGTAMWDOWYYORA-UHFFFAOYSA-N
MW538.95 g/mol
LogP4.33
Rot. Bonds7

About oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate

oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate (PubChem CID 155165138) has the molecular formula C22H23ClF4N2O5S and a molecular weight of 538.95 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
PubChem CID155165138
Molecular FormulaC22H23ClF4N2O5S
Molecular Weight538.95 g/mol
Exact Mass538.10
IUPAC Nameoxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
SMILESCCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OCC1CCCCO1
InChIInChI=1S/C22H23ClF4N2O5S/c1-3-16(20(31)34-11-12-6-4-5-7-33-12)35-17-9-15(14(24)8-13(17)23)29-19(30)10-18(22(25,26)27)28(2)21(29)32/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyJGTAMWDOWYYORA-UHFFFAOYSA-N
XLogP4.33
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate?
The IUPAC name of oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate (CID 155165138) is oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate.
What is the SMILES notation for oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate?
The canonical SMILES for oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate is CCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate?
The InChIKey is JGTAMWDOWYYORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N2O5S/c1-3-16(20(31)34-11-12-6-4-5-7-33-12)35-17-9-15(14(24)8-13(17)23)29-19(30)10-18(22(25,26)27)28(2)21(29)32/h8-10,12,16H,3-7,11H2,1-2H3.
What are the key properties of oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate?
oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate has a molecular weight of 538.95 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate is sourced from PubChem (CID 155165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).