N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C25H27F3N4O3S — CID 71737676

IUPACN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-2-30(18-20-6-3-4-7-23(20)25(26,27)28)24(33)19-12-16-31(17-13-19)36(34,35)22-10-8-21(9-11-22)32-15-5-14-29-32/h3-11,14-15,19H,2,12-13,16-18H2,1H3
InChIKeyVJHTVEISAIBESH-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.34
Rot. Bonds7

About N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 71737676) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID71737676
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC NameN-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-2-30(18-20-6-3-4-7-23(20)25(26,27)28)24(33)19-12-16-31(17-13-19)36(34,35)22-10-8-21(9-11-22)32-15-5-14-29-32/h3-11,14-15,19H,2,12-13,16-18H2,1H3
InChIKeyVJHTVEISAIBESH-UHFFFAOYSA-N
XLogP4.34
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 71737676) is N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is VJHTVEISAIBESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-2-30(18-20-6-3-4-7-23(20)25(26,27)28)24(33)19-12-16-31(17-13-19)36(34,35)22-10-8-21(9-11-22)32-15-5-14-29-32/h3-11,14-15,19H,2,12-13,16-18H2,1H3.
What are the key properties of N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 71737676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).