N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C24H28F4N4O2S — CID 11295224

IUPACN-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCN(Cc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1)c1ccc(F)cc1
InChIInChI=1S/C24H28F4N4O2S/c1-5-32(21-11-9-19(25)10-12-21)15-20-14-22(31(4)29-20)17-7-6-8-18(13-17)23(2,3)30-35(33,34)16-24(26,27)28/h6-14,30H,5,15-16H2,1-4H3
InChIKeyWISBQBKYBRZJEB-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.97
Rot. Bonds9

About N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11295224) has the molecular formula C24H28F4N4O2S and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID11295224
Molecular FormulaC24H28F4N4O2S
Molecular Weight512.57 g/mol
Exact Mass512.19
IUPAC NameN-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCN(Cc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1)c1ccc(F)cc1
InChIInChI=1S/C24H28F4N4O2S/c1-5-32(21-11-9-19(25)10-12-21)15-20-14-22(31(4)29-20)17-7-6-8-18(13-17)23(2,3)30-35(33,34)16-24(26,27)28/h6-14,30H,5,15-16H2,1-4H3
InChIKeyWISBQBKYBRZJEB-UHFFFAOYSA-N
XLogP4.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-Dimethylamino-3-fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10812437
N-[(2S)-5-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 44555667
US9156811, Ddd86212
CID 58561096
N-{4-[2-(4-Dimethylamino-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
CID 44290866
N-{4-[2-(4-Fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
CID 44291232
(1S,3R)-N-((5-(3,5-difluorophenyl)-4-methyl-1-(2-(methylsulfonyl)ethyl)-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45267506
(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555671
4-[1-Ethyl-4-(4-fluoro-phenyl)-5-trifluoromethyl-1H-pyrazol-3-yl]-benzenesulfonamide
CID 10223461
US9156811, Ddd100806
CID 46179114
US9156811, Ddd99822
CID 46179307
US9156811, Ddd100979
CID 58561077
US9156811, Ddd99832
CID 58561078

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11295224) is N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCN(Cc1cc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)n(C)n1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is WISBQBKYBRZJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O2S/c1-5-32(21-11-9-19(25)10-12-21)15-20-14-22(31(4)29-20)17-7-6-8-18(13-17)23(2,3)30-35(33,34)16-24(26,27)28/h6-14,30H,5,15-16H2,1-4H3.
What are the key properties of N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 512.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[(N-ethyl-4-fluoroanilino)methyl]-1-methylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11295224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).