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

C25H29F3N4O3S — CID 118712535

IUPACN-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C25H29F3N4O3S/c1-3-17(2)32(16-19-6-4-5-7-22(19)25(26,27)28)24(33)18-10-12-31(13-11-18)36(34,35)21-8-9-23-20(14-21)15-29-30-23/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,29,30)
InChIKeyPBOHEGCCWSRWFE-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.81
Rot. Bonds7

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

N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 118712535) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID118712535
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC NameN-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIInChI=1S/C25H29F3N4O3S/c1-3-17(2)32(16-19-6-4-5-7-22(19)25(26,27)28)24(33)18-10-12-31(13-11-18)36(34,35)21-8-9-23-20(14-21)15-29-30-23/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,29,30)
InChIKeyPBOHEGCCWSRWFE-UHFFFAOYSA-N
XLogP4.81
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 118712535) is N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CCC(C)N(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1.
What is the InChIKey of N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is PBOHEGCCWSRWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-3-17(2)32(16-19-6-4-5-7-22(19)25(26,27)28)24(33)18-10-12-31(13-11-18)36(34,35)21-8-9-23-20(14-21)15-29-30-23/h4-9,14-15,17-18H,3,10-13,16H2,1-2H3,(H,29,30).
What are the key properties of N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118712535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).