N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C23H28F6N4O2S — CID 11191918

IUPACN-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CC=C(C(F)(F)F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C23H28F6N4O2S/c1-4-33-20(13-19(30-33)14-32-10-8-17(9-11-32)23(27,28)29)16-6-5-7-18(12-16)21(2,3)31-36(34,35)15-22(24,25)26/h5-8,12-13,31H,4,9-11,14-15H2,1-3H3
InChIKeyNROGPHKLLIOHTA-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.98
Rot. Bonds8

About N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11191918) has the molecular formula C23H28F6N4O2S and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
PubChem CID11191918
Molecular FormulaC23H28F6N4O2S
Molecular Weight538.56 g/mol
Exact Mass538.18
IUPAC NameN-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
SMILESCCn1nc(CN2CC=C(C(F)(F)F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1
InChIInChI=1S/C23H28F6N4O2S/c1-4-33-20(13-19(30-33)14-32-10-8-17(9-11-32)23(27,28)29)16-6-5-7-18(12-16)21(2,3)31-36(34,35)15-22(24,25)26/h5-8,12-13,31H,4,9-11,14-15H2,1-3H3
InChIKeyNROGPHKLLIOHTA-UHFFFAOYSA-N
XLogP4.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Related Compounds

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N-{4-[2-(4-Dimethylamino-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
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(1S,3R)-N-((5-(3,5-difluorophenyl)-4-methyl-1-(2-(methylsulfonyl)ethyl)-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
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(S)-N-(5-((1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
CID 44555671
US9156811, Ddd99832
CID 58561078
US9156811, Ddd99827
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US9156811, Ddd99816
CID 58561239
US9156811, Ddd86312
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US9156811, Ddd86316
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US9656955, Example 508
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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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11191918) is N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(CN2CC=C(C(F)(F)F)CC2)cc1-c1cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is NROGPHKLLIOHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N4O2S/c1-4-33-20(13-19(30-33)14-32-10-8-17(9-11-32)23(27,28)29)16-6-5-7-18(12-16)21(2,3)31-36(34,35)15-22(24,25)26/h5-8,12-13,31H,4,9-11,14-15H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?
N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 538.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyrazol-5-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11191918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).