3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

C22H18F3N3O3S — CID 1166256

IUPAC3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-13-2-5-15(6-3-13)26-20(29)8-9-32-21-27-16(11-19(28-21)22(23,24)25)14-4-7-17-18(10-14)31-12-30-17/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyCPUHKAKVJGOVHQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.32
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 1166256) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID1166256
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-13-2-5-15(6-3-13)26-20(29)8-9-32-21-27-16(11-19(28-21)22(23,24)25)14-4-7-17-18(10-14)31-12-30-17/h2-7,10-11H,8-9,12H2,1H3,(H,26,29)
InChIKeyCPUHKAKVJGOVHQ-UHFFFAOYSA-N
XLogP5.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 653724
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1146220
N-benzyl-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-methylacetamide
CID 1166030
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
3-(4-Benzo[1,3]dioxol-5-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-benzyl)-propionamide
CID 1166175
N-{[(1,3-benzodioxol-5-ylmethyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-N'-phenylurea
CID 2212688

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (CID 1166256) is 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is CPUHKAKVJGOVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-13-2-5-15(6-3-13)26-20(29)8-9-32-21-27-16(11-19(28-21)22(23,24)25)14-4-7-17-18(10-14)31-12-30-17/h2-7,10-11H,8-9,12H2,1H3,(H,26,29).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 461.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 1166256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).