N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H15F6N5O3S — CID 18575309

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C18H15F6N5O3S/c1-27-13-12(14(31)29(3)16(32)28(13)2)26-15(27)33-7-11(30)25-10-5-8(17(19,20)21)4-9(6-10)18(22,23)24/h4-6H,7H2,1-3H3,(H,25,30)
InChIKeyHXXPSQKQFYQEFJ-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.74
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 18575309) has the molecular formula C18H15F6N5O3S and a molecular weight of 495.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID18575309
Molecular FormulaC18H15F6N5O3S
Molecular Weight495.41 g/mol
Exact Mass495.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c2n(C)c1=O
InChIInChI=1S/C18H15F6N5O3S/c1-27-13-12(14(31)29(3)16(32)28(13)2)26-15(27)33-7-11(30)25-10-5-8(17(19,20)21)4-9(6-10)18(22,23)24/h4-6H,7H2,1-3H3,(H,25,30)
InChIKeyHXXPSQKQFYQEFJ-UHFFFAOYSA-N
XLogP2.74
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 18575309) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2nc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c2n(C)c1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is HXXPSQKQFYQEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N5O3S/c1-27-13-12(14(31)29(3)16(32)28(13)2)26-15(27)33-7-11(30)25-10-5-8(17(19,20)21)4-9(6-10)18(22,23)24/h4-6H,7H2,1-3H3,(H,25,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 495.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 18575309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).