4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide

C23H22F3N3O6S — CID 5080784

IUPAC4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O6S/c1-34-18-9-8-14(11-19(18)35-2)17-13-20(23(24,25)26)29-22(28-17)36(32,33)10-4-7-21(31)27-15-5-3-6-16(30)12-15/h3,5-6,8-9,11-13,30H,4,7,10H2,1-2H3,(H,27,31)
InChIKeyFECLPXHPCIECQQ-UHFFFAOYSA-N
MW525.51 g/mol
LogP4.08
Rot. Bonds9

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

4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide (PubChem CID 5080784) has the molecular formula C23H22F3N3O6S and a molecular weight of 525.51 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide
PubChem CID5080784
Molecular FormulaC23H22F3N3O6S
Molecular Weight525.51 g/mol
Exact Mass525.12
IUPAC Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O6S/c1-34-18-9-8-14(11-19(18)35-2)17-13-20(23(24,25)26)29-22(28-17)36(32,33)10-4-7-21(31)27-15-5-3-6-16(30)12-15/h3,5-6,8-9,11-13,30H,4,7,10H2,1-2H3,(H,27,31)
InChIKeyFECLPXHPCIECQQ-UHFFFAOYSA-N
XLogP4.08
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide (CID 5080784) is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide is COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide?
The InChIKey is FECLPXHPCIECQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6S/c1-34-18-9-8-14(11-19(18)35-2)17-13-20(23(24,25)26)29-22(28-17)36(32,33)10-4-7-21(31)27-15-5-3-6-16(30)12-15/h3,5-6,8-9,11-13,30H,4,7,10H2,1-2H3,(H,27,31).
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide?
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide has a molecular weight of 525.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(3-hydroxyphenyl)butanamide is sourced from PubChem (CID 5080784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).