3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide

C19H22F3N3O5S — CID 654688

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide
SMILESCOCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O5S/c1-12(11-29-2)23-17(26)8-9-31(27,28)18-24-15(10-16(25-18)19(20,21)22)13-4-6-14(30-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,26)
InChIKeyMKYUQMHSEIPNGO-UHFFFAOYSA-N
MW461.46 g/mol
LogP2.49
Rot. Bonds9

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide (PubChem CID 654688) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide
PubChem CID654688
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide
SMILESCOCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H22F3N3O5S/c1-12(11-29-2)23-17(26)8-9-31(27,28)18-24-15(10-16(25-18)19(20,21)22)13-4-6-14(30-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,26)
InChIKeyMKYUQMHSEIPNGO-UHFFFAOYSA-N
XLogP2.49
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-((4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanoic acid
CID 1259115
N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
1-[(4-methoxyphenyl)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427684
1-[(4-Methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202046
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(3-methoxypropylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137641192
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridin-3-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N,N-dimethylbutanamide
CID 137643834
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-heptylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137647493
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-(2-methoxyethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137655178
1-[(3,4-Dimethoxyphenyl)methyl]-5-[2-pentylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 137662165
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide (CID 654688) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide is COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide?
The InChIKey is MKYUQMHSEIPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-12(11-29-2)23-17(26)8-9-31(27,28)18-24-15(10-16(25-18)19(20,21)22)13-4-6-14(30-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,26).
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide has a molecular weight of 461.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(1-methoxypropan-2-yl)propanamide is sourced from PubChem (CID 654688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).