N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C24H24F3N5O4S — CID 90409413

IUPACN-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C24H24F3N5O4S/c1-15-6-7-18(28-22(33)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(32-8-10-36-11-9-32)30-23(29-20)31-37(2,34)35/h3-7,12-14H,8-11H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyCWPVMCLRIZDTFY-UHFFFAOYSA-N
MW535.55 g/mol
LogP3.93
Rot. Bonds6

About N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90409413) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90409413
Molecular FormulaC24H24F3N5O4S
Molecular Weight535.55 g/mol
Exact Mass535.15
IUPAC NameN-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C24H24F3N5O4S/c1-15-6-7-18(28-22(33)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(32-8-10-36-11-9-32)30-23(29-20)31-37(2,34)35/h3-7,12-14H,8-11H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyCWPVMCLRIZDTFY-UHFFFAOYSA-N
XLogP3.93
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90409413) is N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CWPVMCLRIZDTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-15-6-7-18(28-22(33)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(32-8-10-36-11-9-32)30-23(29-20)31-37(2,34)35/h3-7,12-14H,8-11H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 535.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(methanesulfonamido)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90409413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).