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

C57H68F6N4O8S2 — CID 158135320

IUPACtert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 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.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCNCC1
InChIInChI=1S/C32H37F3N2O4S.C25H31F3N2O4S/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;1-23(2,3)34-22(31)24(13-15-29-16-14-24)35(32,33)20-9-7-19(8-10-20)21-11-6-18(17-30-21)5-4-12-25(26,27)28/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3;6-11,17,29H,4-5,12-16H2,1-3H3
InChIKeyFTGTXVDDZCXBIX-UHFFFAOYSA-N
MW1115.31 g/mol
LogP11.65
Rot. Bonds16

About tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 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;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 158135320) has the molecular formula C57H68F6N4O8S2 and a molecular weight of 1115.31 g/mol. Its IUPAC name is tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 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;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID158135320
Molecular FormulaC57H68F6N4O8S2
Molecular Weight1115.31 g/mol
Exact Mass1114.44
IUPAC Nametert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 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.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCNCC1
InChIInChI=1S/C32H37F3N2O4S.C25H31F3N2O4S/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;1-23(2,3)34-22(31)24(13-15-29-16-14-24)35(32,33)20-9-7-19(8-10-20)21-11-6-18(17-30-21)5-4-12-25(26,27)28/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3;6-11,17,29H,4-5,12-16H2,1-3H3
InChIKeyFTGTXVDDZCXBIX-UHFFFAOYSA-N
XLogP11.65
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.31
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxylate;tert-butyl 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 158453518
1-ethyl-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 58623144
1-ethyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-λ6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 142845952
1-tert-butyl-N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxamide
CID 10075568
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 58623162
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-1-ethyl-N-hydroxypiperidine-4-carboxamide;dihydrochloride
CID 169425851
ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
tert-butyl 1-cyclopropyl-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylacetate
CID 158199687
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 4-(4-fluorophenyl)sulfonyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxylate
CID 46938519

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;tert-butyl 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;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 158135320) is tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 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;tert-butyl 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;tert-butyl 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.CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCNCC1.
What is the InChIKey of tert-butyl 1-benzyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is FTGTXVDDZCXBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4S.C25H31F3N2O4S/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;1-23(2,3)34-22(31)24(13-15-29-16-14-24)35(32,33)20-9-7-19(8-10-20)21-11-6-18(17-30-21)5-4-12-25(26,27)28/h4-6,8-9,11-16,22H,7,10,17-21,23H2,1-3H3;6-11,17,29H,4-5,12-16H2,1-3H3.
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 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;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 1115.31 g/mol, XLogP of 11.65, 16 rotatable bonds, 1 hydrogen bond donors, and 12 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;tert-butyl 4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 158135320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).