[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate

C27H30F3N3O5S — CID 24769818

IUPAC[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)NC1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C27H30F3N3O5S/c1-17(34)31-21-10-13-32(16-21)26(35)38-27(11-12-27)25-7-3-6-23(18-4-2-5-19(28)14-18)33(25)39(36,37)24-9-8-20(29)15-22(24)30/h2,4-5,8-9,14-15,21,23,25H,3,6-7,10-13,16H2,1H3,(H,31,34)/t21?,23-,25+/m0/s1
InChIKeyCYMYGAWLNZBFFQ-QRFCCWDFSA-N
MW565.61 g/mol
LogP4.27
Rot. Bonds6

About [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate

[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate (PubChem CID 24769818) has the molecular formula C27H30F3N3O5S and a molecular weight of 565.61 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate
PubChem CID24769818
Molecular FormulaC27H30F3N3O5S
Molecular Weight565.61 g/mol
Exact Mass565.19
IUPAC Name[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)NC1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C27H30F3N3O5S/c1-17(34)31-21-10-13-32(16-21)26(35)38-27(11-12-27)25-7-3-6-23(18-4-2-5-19(28)14-18)33(25)39(36,37)24-9-8-20(29)15-22(24)30/h2,4-5,8-9,14-15,21,23,25H,3,6-7,10-13,16H2,1H3,(H,31,34)/t21?,23-,25+/m0/s1
InChIKeyCYMYGAWLNZBFFQ-QRFCCWDFSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate (CID 24769818) is [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate is CC(=O)NC1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cccc(F)c4)N3S(=O)(=O)c3ccc(F)cc3F)CC2)C1.
What is the InChIKey of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate?
The InChIKey is CYMYGAWLNZBFFQ-QRFCCWDFSA-N. The full InChI is InChI=1S/C27H30F3N3O5S/c1-17(34)31-21-10-13-32(16-21)26(35)38-27(11-12-27)25-7-3-6-23(18-4-2-5-19(28)14-18)33(25)39(36,37)24-9-8-20(29)15-22(24)30/h2,4-5,8-9,14-15,21,23,25H,3,6-7,10-13,16H2,1H3,(H,31,34)/t21?,23-,25+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate?
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate has a molecular weight of 565.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate is sourced from PubChem (CID 24769818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).