methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate

C30H26F9NO5S — CID 118218832

IUPACmethyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H26F9NO5S/c1-44-26(41)40-21-13-15-27(16-14-21,46(42,43)22-11-9-20(31)10-12-22)18-5-7-19(8-6-18)28(29(34,35)36,30(37,38)39)45-17-23-24(32)3-2-4-25(23)33/h2-12,21H,13-17H2,1H3,(H,40,41)
InChIKeyDMQPPENZBLVIDX-UHFFFAOYSA-N
MW683.59 g/mol
LogP7.61
Rot. Bonds8

About methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate

methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate (PubChem CID 118218832) has the molecular formula C30H26F9NO5S and a molecular weight of 683.59 g/mol. Its IUPAC name is methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate
PubChem CID118218832
Molecular FormulaC30H26F9NO5S
Molecular Weight683.59 g/mol
Exact Mass683.14
IUPAC Namemethyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H26F9NO5S/c1-44-26(41)40-21-13-15-27(16-14-21,46(42,43)22-11-9-20(31)10-12-22)18-5-7-19(8-6-18)28(29(34,35)36,30(37,38)39)45-17-23-24(32)3-2-4-25(23)33/h2-12,21H,13-17H2,1H3,(H,40,41)
InChIKeyDMQPPENZBLVIDX-UHFFFAOYSA-N
XLogP7.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate (CID 118218832) is methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate is COC(=O)NC1CCC(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 methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate?
The InChIKey is DMQPPENZBLVIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F9NO5S/c1-44-26(41)40-21-13-15-27(16-14-21,46(42,43)22-11-9-20(31)10-12-22)18-5-7-19(8-6-18)28(29(34,35)36,30(37,38)39)45-17-23-24(32)3-2-4-25(23)33/h2-12,21H,13-17H2,1H3,(H,40,41).
What are the key properties of methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate?
methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate has a molecular weight of 683.59 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]carbamate is sourced from PubChem (CID 118218832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).