tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

C32H30F9NO5S — CID 118209041

IUPACtert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H30F9NO5S/c1-28(2,3)47-27(43)42-17-15-29(16-18-42,48(44,45)23-13-11-22(33)12-14-23)20-7-9-21(10-8-20)30(31(36,37)38,32(39,40)41)46-19-24-25(34)5-4-6-26(24)35/h4-14H,15-19H2,1-3H3
InChIKeyATWDSVMKVQYHBH-UHFFFAOYSA-N
MW711.64 g/mol
LogP8.34
Rot. Bonds7

About tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 118209041) has the molecular formula C32H30F9NO5S and a molecular weight of 711.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
PubChem CID118209041
Molecular FormulaC32H30F9NO5S
Molecular Weight711.64 g/mol
Exact Mass711.17
IUPAC Nametert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H30F9NO5S/c1-28(2,3)47-27(43)42-17-15-29(16-18-42,48(44,45)23-13-11-22(33)12-14-23)20-7-9-21(10-8-20)30(31(36,37)38,32(39,40)41)46-19-24-25(34)5-4-6-26(24)35/h4-14H,15-19H2,1-3H3
InChIKeyATWDSVMKVQYHBH-UHFFFAOYSA-N
XLogP8.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.64
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (CID 118209041) is tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is ATWDSVMKVQYHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F9NO5S/c1-28(2,3)47-27(43)42-17-15-29(16-18-42,48(44,45)23-13-11-22(33)12-14-23)20-7-9-21(10-8-20)30(31(36,37)38,32(39,40)41)46-19-24-25(34)5-4-6-26(24)35/h4-14H,15-19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 711.64 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 118209041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).