1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol

C23H23F6NO3S — CID 174943754

IUPAC1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
SMILESO=S(=O)(c1cccc(C2(O)CCC2)c1)C1(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C23H23F6NO3S/c24-19(25)22(26,23(27,28)29)16-7-5-15(6-8-16)21(11-12-30-14-21)34(32,33)18-4-1-3-17(13-18)20(31)9-2-10-20/h1,3-8,13,19,30-31H,2,9-12,14H2
InChIKeyKJXOKSORKVVXCS-UHFFFAOYSA-N
MW507.50 g/mol
LogP4.71
Rot. Bonds6

About 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol

1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol (PubChem CID 174943754) has the molecular formula C23H23F6NO3S and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
PubChem CID174943754
Molecular FormulaC23H23F6NO3S
Molecular Weight507.50 g/mol
Exact Mass507.13
IUPAC Name1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol
SMILESO=S(=O)(c1cccc(C2(O)CCC2)c1)C1(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C23H23F6NO3S/c24-19(25)22(26,23(27,28)29)16-7-5-15(6-8-16)21(11-12-30-14-21)34(32,33)18-4-1-3-17(13-18)20(31)9-2-10-20/h1,3-8,13,19,30-31H,2,9-12,14H2
InChIKeyKJXOKSORKVVXCS-UHFFFAOYSA-N
XLogP4.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 118207997
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]pyrrolidine
CID 123886335
1-[1-(benzenesulfonyl)cyclopentyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
CID 150543071
(3R)-3-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine
CID 118207930
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]benzene
CID 118220790
3-methylsulfonyl-3-phenylpyrrolidine
CID 166000900
1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-(1,1,1,3,3,3-hexafluoro-2-propoxypropan-2-yl)benzene
CID 122677016
3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]benzonitrile
CID 122679521
2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol
CID 174968414
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
2-[4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylcyclohexyl]-1-(1-hydroxycyclopropyl)ethanone
CID 158947167

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol?
The IUPAC name of 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol (CID 174943754) is 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol is O=S(=O)(c1cccc(C2(O)CCC2)c1)C1(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol?
The InChIKey is KJXOKSORKVVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO3S/c24-19(25)22(26,23(27,28)29)16-7-5-15(6-8-16)21(11-12-30-14-21)34(32,33)18-4-1-3-17(13-18)20(31)9-2-10-20/h1,3-8,13,19,30-31H,2,9-12,14H2.
What are the key properties of 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol?
1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol has a molecular weight of 507.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-3-yl]sulfonylphenyl]cyclobutan-1-ol is sourced from PubChem (CID 174943754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).