N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide

C23H20F6N4O3S — CID 71566026

IUPACN-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C23H20F6N4O3S/c1-13(14-3-6-20(19(26)9-14)32-7-2-8-37(32,35)36)22(34)30-12-16-11-21(23(27,28)29)31-33(16)15-4-5-17(24)18(25)10-15/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,30,34)
InChIKeyBRUZDCRGZBKCHG-UHFFFAOYSA-N
MW546.49 g/mol
LogP4.27
Rot. Bonds6

About N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide

N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide (PubChem CID 71566026) has the molecular formula C23H20F6N4O3S and a molecular weight of 546.49 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide
PubChem CID71566026
Molecular FormulaC23H20F6N4O3S
Molecular Weight546.49 g/mol
Exact Mass546.12
IUPAC NameN-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1
InChIInChI=1S/C23H20F6N4O3S/c1-13(14-3-6-20(19(26)9-14)32-7-2-8-37(32,35)36)22(34)30-12-16-11-21(23(27,28)29)31-33(16)15-4-5-17(24)18(25)10-15/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,30,34)
InChIKeyBRUZDCRGZBKCHG-UHFFFAOYSA-N
XLogP4.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 71565658
2-[3-fluoro-4-(hydroxymethyl)phenyl]-N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816411
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
CID 71557523
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]propanamide
CID 71565515
N-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-(hydroxymethyl)phenyl]propanamide
CID 151843760
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
CID 70816100
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]propanamide
CID 70816552
2-[4-[amino(methylsulfonyl)methyl]-3-methylphenyl]-N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 70816737
N-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide
CID 57336041
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide (CID 71566026) is N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1)c1ccc(N2CCCS2(=O)=O)c(F)c1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide?
The InChIKey is BRUZDCRGZBKCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O3S/c1-13(14-3-6-20(19(26)9-14)32-7-2-8-37(32,35)36)22(34)30-12-16-11-21(23(27,28)29)31-33(16)15-4-5-17(24)18(25)10-15/h3-6,9-11,13H,2,7-8,12H2,1H3,(H,30,34).
What are the key properties of N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide?
N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide has a molecular weight of 546.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorophenyl]propanamide is sourced from PubChem (CID 71566026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).