N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide

C23H22F3N3O3S — CID 1166030

IUPACN-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-29(13-15-7-5-4-6-8-15)21(30)14-33-22-27-17(12-20(28-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12H,13-14H2,1-3H3
InChIKeyUNMANIVVKWRBLL-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.93
Rot. Bonds8

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

N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (PubChem CID 1166030) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
PubChem CID1166030
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC NameN-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-29(13-15-7-5-4-6-8-15)21(30)14-33-22-27-17(12-20(28-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12H,13-14H2,1-3H3
InChIKeyUNMANIVVKWRBLL-UHFFFAOYSA-N
XLogP4.93
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide (CID 1166030) is N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3ccccc3)n2)cc1OC.
What is the InChIKey of N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is UNMANIVVKWRBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-29(13-15-7-5-4-6-8-15)21(30)14-33-22-27-17(12-20(28-22)23(24,25)26)16-9-10-18(31-2)19(11-16)32-3/h4-12H,13-14H2,1-3H3.
What are the key properties of N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide?
N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 477.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 1166030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).