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

C26H29F3N4O3S — CID 118712538

IUPACN-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1
InChIInChI=1S/C26H29F3N4O3S/c27-26(28,29)23-7-2-1-6-20(23)17-32(16-18-4-3-5-18)25(34)19-10-12-33(13-11-19)37(35,36)22-8-9-24-21(14-22)15-30-31-24/h1-2,6-9,14-15,18-19H,3-5,10-13,16-17H2,(H,30,31)
InChIKeyLOICOJNJRUFFNB-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.81
Rot. Bonds7

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

N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 118712538) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID118712538
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC NameN-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1
InChIInChI=1S/C26H29F3N4O3S/c27-26(28,29)23-7-2-1-6-20(23)17-32(16-18-4-3-5-18)25(34)19-10-12-33(13-11-19)37(35,36)22-8-9-24-21(14-22)15-30-31-24/h1-2,6-9,14-15,18-19H,3-5,10-13,16-17H2,(H,30,31)
InChIKeyLOICOJNJRUFFNB-UHFFFAOYSA-N
XLogP4.81
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
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-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 118712538) is N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)N(Cc1ccccc1C(F)(F)F)CC1CCC1.
What is the InChIKey of N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LOICOJNJRUFFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c27-26(28,29)23-7-2-1-6-20(23)17-32(16-18-4-3-5-18)25(34)19-10-12-33(13-11-19)37(35,36)22-8-9-24-21(14-22)15-30-31-24/h1-2,6-9,14-15,18-19H,3-5,10-13,16-17H2,(H,30,31).
What are the key properties of N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
N-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 534.60 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-(cyclobutylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 118712538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).