N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C23H21ClF3N3O5S — CID 3441149

IUPACN-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1
InChIInChI=1S/C23H21ClF3N3O5S/c1-34-18-7-4-3-6-15(18)16-13-20(23(25,26)27)30-22(29-16)36(32,33)11-5-8-21(31)28-17-12-14(24)9-10-19(17)35-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,28,31)
InChIKeyCIEVANFRCDMGGA-UHFFFAOYSA-N
MW543.95 g/mol
LogP5.03
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3441149) has the molecular formula C23H21ClF3N3O5S and a molecular weight of 543.95 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3441149
Molecular FormulaC23H21ClF3N3O5S
Molecular Weight543.95 g/mol
Exact Mass543.08
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1
InChIInChI=1S/C23H21ClF3N3O5S/c1-34-18-7-4-3-6-15(18)16-13-20(23(25,26)27)30-22(29-16)36(32,33)11-5-8-21(31)28-17-12-14(24)9-10-19(17)35-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,28,31)
InChIKeyCIEVANFRCDMGGA-UHFFFAOYSA-N
XLogP5.03
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-{[4-(2-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}butanoyl)morpholine
CID 1259370
N-(2-Methoxy-1-methyl-ethyl)-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidine-2-sulfonyl]-propionamide
CID 654688
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3238021
N-(5-bromo-2-hydroxyphenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3294298
N-(5-chloro-2-methoxyphenyl)-4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 5080788
N-[(4-Chlorophenyl)methyl]-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamide
CID 1146106
N-(4-fluorobenzyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3294297
N-(2-hydroxy-5-methylphenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3294299
N-(2,4-difluorophenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3294301
N-(3-Chloro-4-fluorophenyl)-4-((4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanamide
CID 3441148
N-(2-chloropyridin-3-yl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3441150
N-(2,4-dimethoxyphenyl)-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3442516

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3441149) is N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc(Cl)cc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is CIEVANFRCDMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5S/c1-34-18-7-4-3-6-15(18)16-13-20(23(25,26)27)30-22(29-16)36(32,33)11-5-8-21(31)28-17-12-14(24)9-10-19(17)35-2/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,28,31).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 543.95 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3441149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).