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

C55H72F4N2O9S2 — CID 158453518

IUPACtert-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
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cc1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H39F2NO5S.C26H33F2NO4S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31;1-24(2,3)33-23(30)26(15-17-29-18-16-26)34(31,32)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h6-13H,14-21H2,1-5H3;5-12,29H,13-18H2,1-4H3
InChIKeyHEHDLTHNSFBEEC-UHFFFAOYSA-N
MW1045.31 g/mol
LogP10.72
Rot. Bonds17

About 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

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 (PubChem CID 158453518) has the molecular formula C55H72F4N2O9S2 and a molecular weight of 1045.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158453518
Molecular FormulaC55H72F4N2O9S2
Molecular Weight1045.31 g/mol
Exact Mass1044.46
IUPAC Nametert-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
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cc1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H39F2NO5S.C26H33F2NO4S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31;1-24(2,3)33-23(30)26(15-17-29-18-16-26)34(31,32)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h6-13H,14-21H2,1-5H3;5-12,29H,13-18H2,1-4H3
InChIKeyHEHDLTHNSFBEEC-UHFFFAOYSA-N
XLogP10.72
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.31
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)OC(C)(C)C)CCNCC3)cc2)cc1.COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(C)(F)F)cc3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is HEHDLTHNSFBEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2NO5S.C26H33F2NO4S/c1-27(2,3)37-26(33)29(16-18-32(19-17-29)20-21-36-5)38(34,35)25-12-10-24(11-13-25)23-8-6-22(7-9-23)14-15-28(4,30)31;1-24(2,3)33-23(30)26(15-17-29-18-16-26)34(31,32)22-11-9-21(10-12-22)20-7-5-19(6-8-20)13-14-25(4,27)28/h6-13H,14-21H2,1-5H3;5-12,29H,13-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1045.31 g/mol, XLogP of 10.72, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158453518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).