tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

C32H35F5N2O4S — CID 58623122

IUPACtert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35F5N2O4S/c1-29(2,3)43-28(40)30(17-19-39(20-18-30)22-24-7-5-4-6-8-24)44(41,42)26-12-10-25(11-13-26)27-14-9-23(21-38-27)15-16-31(33,34)32(35,36)37/h4-14,21H,15-20,22H2,1-3H3
InChIKeyAITUETACGOHPSN-UHFFFAOYSA-N
MW638.70 g/mol
LogP7.03
Rot. Bonds9

About tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623122) has the molecular formula C32H35F5N2O4S and a molecular weight of 638.70 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623122
Molecular FormulaC32H35F5N2O4S
Molecular Weight638.70 g/mol
Exact Mass638.22
IUPAC Nametert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35F5N2O4S/c1-29(2,3)43-28(40)30(17-19-39(20-18-30)22-24-7-5-4-6-8-24)44(41,42)26-12-10-25(11-13-26)27-14-9-23(21-38-27)15-16-31(33,34)32(35,36)37/h4-14,21H,15-20,22H2,1-3H3
InChIKeyAITUETACGOHPSN-UHFFFAOYSA-N
XLogP7.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44536229
1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536405
N-hydroxy-4-[4-[5-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10007916
1-ethyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098643
1-cyclopropyl-N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10098988
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10368990
N-hydroxy-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
CID 10392658
N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 10412528
1-ethyl-N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10413606
N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10414622
Ethyl 1-(6-fluoro-3-tosylquinolin-4-yl)piperidine-4-carboxylate
CID 18559496
Methyl 3-(4-methylsulfonylphenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]cyclopenta-2,4-diene-1-carboxylate
CID 23370400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623122) is tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AITUETACGOHPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5N2O4S/c1-29(2,3)43-28(40)30(17-19-39(20-18-30)22-24-7-5-4-6-8-24)44(41,42)26-12-10-25(11-13-26)27-14-9-23(21-38-27)15-16-31(33,34)32(35,36)37/h4-14,21H,15-20,22H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 638.70 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).