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

C25H18F8N2O3S — CID 118217605

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F8N2O3S/c26-19-5-7-20(8-6-19)39(37,38)22(11-14-35(15-22)21(36)16-9-12-34-13-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-10,12-13H,11,14-15H2/t22-/m0/s1
InChIKeyNCJPRDUCVPEPHV-QFIPXVFZSA-N
MW578.48 g/mol
LogP5.73
Rot. Bonds5

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 118217605) has the molecular formula C25H18F8N2O3S and a molecular weight of 578.48 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID118217605
Molecular FormulaC25H18F8N2O3S
Molecular Weight578.48 g/mol
Exact Mass578.09
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F8N2O3S/c26-19-5-7-20(8-6-19)39(37,38)22(11-14-35(15-22)21(36)16-9-12-34-13-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-10,12-13H,11,14-15H2/t22-/m0/s1
InChIKeyNCJPRDUCVPEPHV-QFIPXVFZSA-N
XLogP5.73
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 118217605) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)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 [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is NCJPRDUCVPEPHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18F8N2O3S/c26-19-5-7-20(8-6-19)39(37,38)22(11-14-35(15-22)21(36)16-9-12-34-13-10-16)17-1-3-18(4-2-17)23(27,24(28,29)30)25(31,32)33/h1-10,12-13H,11,14-15H2/t22-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 578.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 118217605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).