N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C22H20F3N3O4S — CID 3148404

IUPACN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-32-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)33(30,31)12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29)
InChIKeyQKIVSJYRNXNPBI-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.65
Rot. Bonds8

About N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 3148404) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID3148404
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC NameN-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-32-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)33(30,31)12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29)
InChIKeyQKIVSJYRNXNPBI-UHFFFAOYSA-N
XLogP3.65
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propylpropanamide
CID 3148400
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 110410220
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
CID 17026517
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 5080792
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 3148404) is N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is QKIVSJYRNXNPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-32-17-9-7-16(8-10-17)18-13-19(22(23,24)25)28-21(27-18)33(30,31)12-11-20(29)26-14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,26,29).
What are the key properties of N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 479.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 3148404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).