4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C18H19F3N4O3S — CID 176931300

IUPAC4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])(Nc1nc(C(F)(F)F)ncc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H19F3N4O3S/c1-12(8-9-29(2,27)28)24-16(26)14-11-23-17(18(19,20)21)25-15(14)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,24,26)(H,22,23,25)/b9-8+/t12-/m0/s1/i10D2
InChIKeyWZHJVHBHNCSFER-JHSPZMHHSA-N
MW430.45 g/mol
LogP2.78
Rot. Bonds7

About 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 176931300) has the molecular formula C18H19F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID176931300
Molecular FormulaC18H19F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])(Nc1nc(C(F)(F)F)ncc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C18H19F3N4O3S/c1-12(8-9-29(2,27)28)24-16(26)14-11-23-17(18(19,20)21)25-15(14)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,24,26)(H,22,23,25)/b9-8+/t12-/m0/s1/i10D2
InChIKeyWZHJVHBHNCSFER-JHSPZMHHSA-N
XLogP2.78
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 176931300) is 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is [2H]C([2H])(Nc1nc(C(F)(F)F)ncc1C(=O)N[C@@H](C)/C=C/S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is WZHJVHBHNCSFER-JHSPZMHHSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-12(8-9-29(2,27)28)24-16(26)14-11-23-17(18(19,20)21)25-15(14)22-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,24,26)(H,22,23,25)/b9-8+/t12-/m0/s1/i10D2.
What are the key properties of 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[dideuterio(phenyl)methyl]amino]-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176931300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).