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

C32H37F3N2O4S — CID 58623135

IUPACtert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37F3N2O4S/c1-30(2,3)41-29(38)31(18-20-37(21-19-31)23-25-8-5-4-6-9-25)42(39,40)27-14-12-26(13-15-27)28-16-11-24(22-36-28)10-7-17-32(33,34)35/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3
InChIKeySTXQOUZJXIBWRZ-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.78
Rot. Bonds9

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

tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623135) has the molecular formula C32H37F3N2O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623135
Molecular FormulaC32H37F3N2O4S
Molecular Weight602.72 g/mol
Exact Mass602.24
IUPAC Nametert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H37F3N2O4S/c1-30(2,3)41-29(38)31(18-20-37(21-19-31)23-25-8-5-4-6-9-25)42(39,40)27-14-12-26(13-15-27)28-16-11-24(22-36-28)10-7-17-32(33,34)35/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3
InChIKeySTXQOUZJXIBWRZ-UHFFFAOYSA-N
XLogP6.78
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536405
Ethyl 1-[3-(benzenesulfonyl)-6-fluoroquinolin-4-yl]piperidine-4-carboxylate
CID 20882592
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-4-[4-[5-(2-fluorophenyl)-2-pyridinyl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 10255233
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-(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
1-cyclopropyl-N-hydroxy-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10481475
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-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623135) is tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is STXQOUZJXIBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4S/c1-30(2,3)41-29(38)31(18-20-37(21-19-31)23-25-8-5-4-6-9-25)42(39,40)27-14-12-26(13-15-27)28-16-11-24(22-36-28)10-7-17-32(33,34)35/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 6.78, 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-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).