[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone

C29H20F8N2O3S — CID 118217861

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H20F8N2O3S/c30-22-8-10-23(11-9-22)43(41,42)26(20-4-6-21(7-5-20)27(31,28(32,33)34)29(35,36)37)13-15-39(17-26)25(40)19-3-12-24-18(16-19)2-1-14-38-24/h1-12,14,16H,13,15,17H2/t26-/m0/s1
InChIKeyMDBQEINWXLSXET-SANMLTNESA-N
MW628.54 g/mol
LogP6.88
Rot. Bonds5

About [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone (PubChem CID 118217861) has the molecular formula C29H20F8N2O3S and a molecular weight of 628.54 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]-quinolin-6-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]-quinolin-6-ylmethanone
PubChem CID118217861
Molecular FormulaC29H20F8N2O3S
Molecular Weight628.54 g/mol
Exact Mass628.11
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C29H20F8N2O3S/c30-22-8-10-23(11-9-22)43(41,42)26(20-4-6-21(7-5-20)27(31,28(32,33)34)29(35,36)37)13-15-39(17-26)25(40)19-3-12-24-18(16-19)2-1-14-38-24/h1-12,14,16H,13,15,17H2/t26-/m0/s1
InChIKeyMDBQEINWXLSXET-SANMLTNESA-N
XLogP6.88
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 56.88
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]-quinolin-6-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]-quinolin-6-ylmethanone (CID 118217861) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-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]-quinolin-6-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]-quinolin-6-ylmethanone is O=C(c1ccc2ncccc2c1)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]-quinolin-6-ylmethanone?
The InChIKey is MDBQEINWXLSXET-SANMLTNESA-N. The full InChI is InChI=1S/C29H20F8N2O3S/c30-22-8-10-23(11-9-22)43(41,42)26(20-4-6-21(7-5-20)27(31,28(32,33)34)29(35,36)37)13-15-39(17-26)25(40)19-3-12-24-18(16-19)2-1-14-38-24/h1-12,14,16H,13,15,17H2/t26-/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]-quinolin-6-ylmethanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-quinolin-6-ylmethanone has a molecular weight of 628.54 g/mol, XLogP of 6.88, 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]-quinolin-6-ylmethanone is sourced from PubChem (CID 118217861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).