3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide

C28H22F9NO4S — CID 118220794

IUPAC3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H22F9NO4S/c1-38-24(39)16-13-25(14-16,43(40,41)20-11-9-19(29)10-12-20)17-5-7-18(8-6-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)3-2-4-23(21)31/h2-12,16H,13-15H2,1H3,(H,38,39)
InChIKeyIBCVCSRFMNLMNK-UHFFFAOYSA-N
MW639.54 g/mol
LogP6.47
Rot. Bonds8

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide (PubChem CID 118220794) has the molecular formula C28H22F9NO4S and a molecular weight of 639.54 g/mol. Its IUPAC name is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide
PubChem CID118220794
Molecular FormulaC28H22F9NO4S
Molecular Weight639.54 g/mol
Exact Mass639.11
IUPAC Name3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide
SMILESCNC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H22F9NO4S/c1-38-24(39)16-13-25(14-16,43(40,41)20-11-9-19(29)10-12-20)17-5-7-18(8-6-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)3-2-4-23(21)31/h2-12,16H,13-15H2,1H3,(H,38,39)
InChIKeyIBCVCSRFMNLMNK-UHFFFAOYSA-N
XLogP6.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide?
The IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide (CID 118220794) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide is CNC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide?
The InChIKey is IBCVCSRFMNLMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F9NO4S/c1-38-24(39)16-13-25(14-16,43(40,41)20-11-9-19(29)10-12-20)17-5-7-18(8-6-17)26(27(32,33)34,28(35,36)37)42-15-21-22(30)3-2-4-23(21)31/h2-12,16H,13-15H2,1H3,(H,38,39).
What are the key properties of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide?
3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide has a molecular weight of 639.54 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 118220794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).