N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C22H18F5N3O4S — CID 3294301

IUPACN-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C22H18F5N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-16-9-8-13(23)11-15(16)24/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31)
InChIKeyDCLDCBQXWICYGU-UHFFFAOYSA-N
MW515.46 g/mol
LogP4.64
Rot. Bonds8

About N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3294301) has the molecular formula C22H18F5N3O4S and a molecular weight of 515.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3294301
Molecular FormulaC22H18F5N3O4S
Molecular Weight515.46 g/mol
Exact Mass515.09
IUPAC NameN-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)cc2F)n1
InChIInChI=1S/C22H18F5N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-16-9-8-13(23)11-15(16)24/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31)
InChIKeyDCLDCBQXWICYGU-UHFFFAOYSA-N
XLogP4.64
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146131
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1146220
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-methoxybenzyl)acetamide
CID 1166044
N-(2-hydroxy-5-methylphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanamide
CID 1166596
4-(3-{[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoyl)morpholine
CID 2196577

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3294301) is N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccc(F)cc2F)n1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is DCLDCBQXWICYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O4S/c1-34-18-6-3-2-5-14(18)17-12-19(22(25,26)27)30-21(29-17)35(32,33)10-4-7-20(31)28-16-9-8-13(23)11-15(16)24/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3,(H,28,31).
What are the key properties of N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 515.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3294301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).