3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

C28H28F3N5O3S — CID 118366027

IUPAC3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H28F3N5O3S/c1-32-27(37)17-14-24-18-26(36(33-24)25-15-12-23(13-16-25)34-40(38,39)35(2)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(29,30)31/h4-13,15-16,18,34H,14,17H2,1-3H3,(H,32,37)
InChIKeyDSWBFNWEPDYFAF-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.12
Rot. Bonds9

About 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (PubChem CID 118366027) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
PubChem CID118366027
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H28F3N5O3S/c1-32-27(37)17-14-24-18-26(36(33-24)25-15-12-23(13-16-25)34-40(38,39)35(2)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(29,30)31/h4-13,15-16,18,34H,14,17H2,1-3H3,(H,32,37)
InChIKeyDSWBFNWEPDYFAF-UHFFFAOYSA-N
XLogP5.12
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[4-(tert-butylcarbamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118366024
N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577458
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-3-carboxamide
CID 118366030
3-[1-[4-[4-(aminomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118374821
3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 73051542
3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-(4-methylphenyl)phenyl]pyrazol-3-yl]-N-methylpropanamide
CID 118372519
N-[(3-fluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide
CID 123902147
N-[(3,5-difluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide
CID 56602623
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 123878143
1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-[1-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propan-1-one
CID 56642289
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 58955785
N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
CID 67617147

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (CID 118366027) is 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NS(=O)(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The InChIKey is DSWBFNWEPDYFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-32-27(37)17-14-24-18-26(36(33-24)25-15-12-23(13-16-25)34-40(38,39)35(2)3)21-6-4-19(5-7-21)20-8-10-22(11-9-20)28(29,30)31/h4-13,15-16,18,34H,14,17H2,1-3H3,(H,32,37).
What are the key properties of 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide has a molecular weight of 571.63 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylsulfamoylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 118366027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).