N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C26H31F3N4O3S — CID 118712536

IUPACN-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C26H31F3N4O3S/c1-25(2,3)17-32(16-19-6-4-5-7-22(19)26(27,28)29)24(34)18-10-12-33(13-11-18)37(35,36)21-8-9-23-20(14-21)15-30-31-23/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,30,31)
InChIKeyUQHUYABXHVOXQO-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.06
Rot. Bonds6

About N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 118712536) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID118712536
Molecular FormulaC26H31F3N4O3S
Molecular Weight536.62 g/mol
Exact Mass536.21
IUPAC NameN-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C26H31F3N4O3S/c1-25(2,3)17-32(16-19-6-4-5-7-22(19)26(27,28)29)24(34)18-10-12-33(13-11-18)37(35,36)21-8-9-23-20(14-21)15-30-31-23/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,30,31)
InChIKeyUQHUYABXHVOXQO-UHFFFAOYSA-N
XLogP5.06
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 118712536) is N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UQHUYABXHVOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-25(2,3)17-32(16-19-6-4-5-7-22(19)26(27,28)29)24(34)18-10-12-33(13-11-18)37(35,36)21-8-9-23-20(14-21)15-30-31-23/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,30,31).
What are the key properties of N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118712536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).