N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H18F3N3OS — CID 3143654

IUPACN-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C21H18F3N3OS/c1-14(15-8-4-2-5-9-15)25-19(28)13-29-20-26-17(16-10-6-3-7-11-16)12-18(27-20)21(22,23)24/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyDTDNSFZMSVCWOB-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.13
Rot. Bonds6

About N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3143654) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3143654
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC NameN-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C21H18F3N3OS/c1-14(15-8-4-2-5-9-15)25-19(28)13-29-20-26-17(16-10-6-3-7-11-16)12-18(27-20)21(22,23)24/h2-12,14H,13H2,1H3,(H,25,28)
InChIKeyDTDNSFZMSVCWOB-UHFFFAOYSA-N
XLogP5.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 1166042
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
N,N-dimethyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 71296347
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-(cyclopentylideneamino)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21234186
N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140859
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42903441
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3143654) is N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DTDNSFZMSVCWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-14(15-8-4-2-5-9-15)25-19(28)13-29-20-26-17(16-10-6-3-7-11-16)12-18(27-20)21(22,23)24/h2-12,14H,13H2,1H3,(H,25,28).
What are the key properties of N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 417.46 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3143654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).