[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone

C29H25F7N2O4S — CID 118220723

IUPAC[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(c2ccncc2)C1
InChIInChI=1S/C29H25F7N2O4S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(40,28(31,32)33)29(34,35)36)15-20(16-26)25(39)38-14-11-19(17-38)18-9-12-37-13-10-18/h1-10,12-13,19-20,40H,11,14-17H2
InChIKeyJPGRHZHYFZGUID-UHFFFAOYSA-N
MW630.58 g/mol
LogP5.63
Rot. Bonds6

About [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone

[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 118220723) has the molecular formula C29H25F7N2O4S and a molecular weight of 630.58 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
PubChem CID118220723
Molecular FormulaC29H25F7N2O4S
Molecular Weight630.58 g/mol
Exact Mass630.14
IUPAC Name[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(C1CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(c2ccncc2)C1
InChIInChI=1S/C29H25F7N2O4S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(40,28(31,32)33)29(34,35)36)15-20(16-26)25(39)38-14-11-19(17-38)18-9-12-37-13-10-18/h1-10,12-13,19-20,40H,11,14-17H2
InChIKeyJPGRHZHYFZGUID-UHFFFAOYSA-N
XLogP5.63
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone (CID 118220723) is [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone is O=C(C1CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(c2ccncc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is JPGRHZHYFZGUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F7N2O4S/c30-23-5-7-24(8-6-23)43(41,42)26(21-1-3-22(4-2-21)27(40,28(31,32)33)29(34,35)36)15-20(16-26)25(39)38-14-11-19(17-38)18-9-12-37-13-10-18/h1-10,12-13,19-20,40H,11,14-17H2.
What are the key properties of [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 630.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclobutyl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 118220723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).