4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide

C25H26F3N3O7S — CID 15987710

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C25H26F3N3O7S/c1-35-18-9-6-5-8-16(18)17-14-21(25(26,27)28)31-24(30-17)39(33,34)11-7-10-22(32)29-15-12-19(36-2)23(38-4)20(13-15)37-3/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,29,32)
InChIKeyRFDMPFGJHBFJKR-UHFFFAOYSA-N
MW569.56 g/mol
LogP4.39
Rot. Bonds11

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide (PubChem CID 15987710) has the molecular formula C25H26F3N3O7S and a molecular weight of 569.56 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide
PubChem CID15987710
Molecular FormulaC25H26F3N3O7S
Molecular Weight569.56 g/mol
Exact Mass569.14
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C25H26F3N3O7S/c1-35-18-9-6-5-8-16(18)17-14-21(25(26,27)28)31-24(30-17)39(33,34)11-7-10-22(32)29-15-12-19(36-2)23(38-4)20(13-15)37-3/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,29,32)
InChIKeyRFDMPFGJHBFJKR-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-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3238021
3-{[4-(2H-1,3-Benzodioxol-5-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfonyl}-N-(3,4-dimethoxyphenyl)propanamide
CID 5074572
3-{[4-(2H-1,3-Benzodioxol-5-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfonyl}-N-(4-methoxyphenyl)propanamide
CID 5074576
3-{[4-(2H-1,3-Benzodioxol-5-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfonyl}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 5074727
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(3-hydroxyphenyl)butanamide
CID 5080784
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(trifluoromethyl)phenyl]butanamide
CID 5085524
N-(3,4-dimethoxyphenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 15987712
N-Benzo[1,3]dioxol-5-yl-2-[4-(3,4-dimethoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 1166106
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1263727

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide (CID 15987710) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide?
The InChIKey is RFDMPFGJHBFJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O7S/c1-35-18-9-6-5-8-16(18)17-14-21(25(26,27)28)31-24(30-17)39(33,34)11-7-10-22(32)29-15-12-19(36-2)23(38-4)20(13-15)37-3/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,29,32).
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide 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 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3,4,5-trimethoxyphenyl)butanamide is sourced from PubChem (CID 15987710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).