N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide

C23H17F4N3O5S — CID 118609328

IUPACN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C23H17F4N3O5S/c1-35-21-16(23(25,26)27)11-17(30-8-7-18(31)28-22(30)32)20(24)19(21)14-4-3-13-10-15(29-36(2,33)34)6-5-12(13)9-14/h3-11,29H,1-2H3,(H,28,31,32)
InChIKeyMCADGMNUIBBBSB-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.88
Rot. Bonds5

About N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide

N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 118609328) has the molecular formula C23H17F4N3O5S and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID118609328
Molecular FormulaC23H17F4N3O5S
Molecular Weight523.46 g/mol
Exact Mass523.08
IUPAC NameN-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
InChIInChI=1S/C23H17F4N3O5S/c1-35-21-16(23(25,26)27)11-17(30-8-7-18(31)28-22(30)32)20(24)19(21)14-4-3-13-10-15(29-36(2,33)34)6-5-12(13)9-14/h3-11,29H,1-2H3,(H,28,31,32)
InChIKeyMCADGMNUIBBBSB-UHFFFAOYSA-N
XLogP3.88
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide (CID 118609328) is N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide is COc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c(F)c1-c1ccc2cc(NS(C)(=O)=O)ccc2c1.
What is the InChIKey of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is MCADGMNUIBBBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O5S/c1-35-21-16(23(25,26)27)11-17(30-8-7-18(31)28-22(30)32)20(24)19(21)14-4-3-13-10-15(29-36(2,33)34)6-5-12(13)9-14/h3-11,29H,1-2H3,(H,28,31,32).
What are the key properties of N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 523.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 118609328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).