N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C25H26F3N3O7S — CID 15987712

IUPACN-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C25H26F3N3O7S/c1-35-18-9-7-15(12-20(18)37-3)17-14-22(25(26,27)28)31-24(30-17)39(33,34)11-5-6-23(32)29-16-8-10-19(36-2)21(13-16)38-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,32)
InChIKeyDGEROVMCCQBAGD-UHFFFAOYSA-N
MW569.56 g/mol
LogP4.39
Rot. Bonds11

About N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 15987712) has the molecular formula C25H26F3N3O7S and a molecular weight of 569.56 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID15987712
Molecular FormulaC25H26F3N3O7S
Molecular Weight569.56 g/mol
Exact Mass569.14
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C25H26F3N3O7S/c1-35-18-9-7-15(12-20(18)37-3)17-14-22(25(26,27)28)31-24(30-17)39(33,34)11-5-6-23(32)29-16-8-10-19(36-2)21(13-16)38-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,32)
InChIKeyDGEROVMCCQBAGD-UHFFFAOYSA-N
XLogP4.39
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1-adamantyl)-4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 134202169
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
Bim-BLK-A
CID 134201882
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-pyrrolidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137636069
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(4-oxo-4-piperidin-1-ylbutyl)sulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137650063
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(2-methoxyethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137655178
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-pentylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137662165
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 15987712) is N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is DGEROVMCCQBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O7S/c1-35-18-9-7-15(12-20(18)37-3)17-14-22(25(26,27)28)31-24(30-17)39(33,34)11-5-6-23(32)29-16-8-10-19(36-2)21(13-16)38-4/h7-10,12-14H,5-6,11H2,1-4H3,(H,29,32).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 569.56 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 15987712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).