1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

C26H21F7N2O4S — CID 118217559

IUPAC1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H21F7N2O4S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-35(16-23)22(36)15-17-9-12-34-13-10-17)18-1-3-19(4-2-18)24(37,25(28,29)30)26(31,32)33/h1-10,12-13,37H,11,14-16H2/t23-/m0/s1
InChIKeyQNELSWWQVPXWQP-QHCPKHFHSA-N
MW590.52 g/mol
LogP4.68
Rot. Bonds6

About 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 118217559) has the molecular formula C26H21F7N2O4S and a molecular weight of 590.52 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID118217559
Molecular FormulaC26H21F7N2O4S
Molecular Weight590.52 g/mol
Exact Mass590.11
IUPAC Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H21F7N2O4S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-35(16-23)22(36)15-17-9-12-34-13-10-17)18-1-3-19(4-2-18)24(37,25(28,29)30)26(31,32)33/h1-10,12-13,37H,11,14-16H2/t23-/m0/s1
InChIKeyQNELSWWQVPXWQP-QHCPKHFHSA-N
XLogP4.68
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 118217559) is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CC[C@](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is QNELSWWQVPXWQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21F7N2O4S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-35(16-23)22(36)15-17-9-12-34-13-10-17)18-1-3-19(4-2-18)24(37,25(28,29)30)26(31,32)33/h1-10,12-13,37H,11,14-16H2/t23-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 590.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 118217559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).