N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide

C24H23F3N4O4S — CID 90409101

IUPACN-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C24H23F3N4O4S/c1-15-6-7-18(28-22(32)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(31-8-10-35-11-9-31)30-23(29-20)36(2,33)34/h3-7,12-14H,8-11H2,1-2H3,(H,28,32)
InChIKeyBDMRXFODCGLAFM-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.96
Rot. Bonds5

About N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90409101) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90409101
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC NameN-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C24H23F3N4O4S/c1-15-6-7-18(28-22(32)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(31-8-10-35-11-9-31)30-23(29-20)36(2,33)34/h3-7,12-14H,8-11H2,1-2H3,(H,28,32)
InChIKeyBDMRXFODCGLAFM-UHFFFAOYSA-N
XLogP3.96
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 90409101) is N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1.
What is the InChIKey of N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BDMRXFODCGLAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-15-6-7-18(28-22(32)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(31-8-10-35-11-9-31)30-23(29-20)36(2,33)34/h3-7,12-14H,8-11H2,1-2H3,(H,28,32).
What are the key properties of N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90409101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).