N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H22F3N3O3S — CID 1165985

IUPACN-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O3S/c1-5-11(2)23-17(26)10-29-18-24-13(9-16(25-18)19(20,21)22)12-6-7-14(27-3)15(8-12)28-4/h6-9,11H,5,10H2,1-4H3,(H,23,26)/t11-/m0/s1
InChIKeyMHJPPOIKHRGDCB-NSHDSACASA-N
MW429.46 g/mol
LogP4.19
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1165985) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1165985
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O3S/c1-5-11(2)23-17(26)10-29-18-24-13(9-16(25-18)19(20,21)22)12-6-7-14(27-3)15(8-12)28-4/h6-9,11H,5,10H2,1-4H3,(H,23,26)/t11-/m0/s1
InChIKeyMHJPPOIKHRGDCB-NSHDSACASA-N
XLogP4.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1166089
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
N-[(2R)-butan-2-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152387
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1166018
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285
N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654
3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 162572057
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1165985) is N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC[C@H](C)NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is MHJPPOIKHRGDCB-NSHDSACASA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-5-11(2)23-17(26)10-29-18-24-13(9-16(25-18)19(20,21)22)12-6-7-14(27-3)15(8-12)28-4/h6-9,11H,5,10H2,1-4H3,(H,23,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 429.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1165985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).