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

C26H20F8N2O3S — CID 118217606

IUPAC1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H20F8N2O3S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-36(16-23)22(37)15-17-9-12-35-13-10-17)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-10,12-13H,11,14-16H2/t23-/m0/s1
InChIKeyRVTXAXWBRDSCEU-QHCPKHFHSA-N
MW592.51 g/mol
LogP5.65
Rot. Bonds6

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

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (PubChem CID 118217606) has the molecular formula C26H20F8N2O3S and a molecular weight of 592.51 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
PubChem CID118217606
Molecular FormulaC26H20F8N2O3S
Molecular Weight592.51 g/mol
Exact Mass592.11
IUPAC Name1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone
SMILESO=C(Cc1ccncc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H20F8N2O3S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-36(16-23)22(37)15-17-9-12-35-13-10-17)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-10,12-13H,11,14-16H2/t23-/m0/s1
InChIKeyRVTXAXWBRDSCEU-QHCPKHFHSA-N
XLogP5.65
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone (CID 118217606) is 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is O=C(Cc1ccncc1)N1CC[C@](c2ccc(C(F)(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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
The InChIKey is RVTXAXWBRDSCEU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20F8N2O3S/c27-20-5-7-21(8-6-20)40(38,39)23(11-14-36(16-23)22(37)15-17-9-12-35-13-10-17)18-1-3-19(4-2-18)24(28,25(29,30)31)26(32,33)34/h1-10,12-13H,11,14-16H2/t23-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone?
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone has a molecular weight of 592.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyridin-4-ylethanone is sourced from PubChem (CID 118217606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).