N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C22H29F5N4O2S — CID 11191416

IUPACN-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CCC(F)(F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H29F5N4O2S/c1-4-31-19(13-18(28-31)14-30-10-8-21(23,24)9-11-30)16-6-5-7-17(12-16)20(2,3)29-34(32,33)15-22(25,26)27/h5-7,12-13,29H,4,8-11,14-15H2,1-3H3
InChIKeyZUTKILFBJMBCTA-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.52
Rot. Bonds8

About N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11191416) has the molecular formula C22H29F5N4O2S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID11191416
Molecular FormulaC22H29F5N4O2S
Molecular Weight508.56 g/mol
Exact Mass508.19
IUPAC NameN-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CCC(F)(F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C22H29F5N4O2S/c1-4-31-19(13-18(28-31)14-30-10-8-21(23,24)9-11-30)16-6-5-7-17(12-16)20(2,3)29-34(32,33)15-22(25,26)27/h5-7,12-13,29H,4,8-11,14-15H2,1-3H3
InChIKeyZUTKILFBJMBCTA-UHFFFAOYSA-N
XLogP4.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 53325272
US9156811, Ddd100891
CID 58561359
US9156811, Ddd90057
CID 58561403
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 40779189
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779401
N-{[5-(3-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70758549
N-{[5-(3-vinylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70769571
1-(2,5-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methanesulfonamide
CID 71796840

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11191416) is N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(CN2CCC(F)(F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is ZUTKILFBJMBCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5N4O2S/c1-4-31-19(13-18(28-31)14-30-10-8-21(23,24)9-11-30)16-6-5-7-17(12-16)20(2,3)29-34(32,33)15-22(25,26)27/h5-7,12-13,29H,4,8-11,14-15H2,1-3H3.
What are the key properties of N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 508.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylpyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11191416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).