[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

C30H37F2N3O4S — CID 24770146

IUPAC[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2cccc(F)c2)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H37F2N3O4S/c31-23-7-3-6-22(20-23)27-10-5-11-28(35(27)40(37,38)26-9-4-8-24(32)21-26)30(14-15-30)39-29(36)34-18-12-25(13-19-34)33-16-1-2-17-33/h3-4,6-9,20-21,25,27-28H,1-2,5,10-19H2/t27-,28+/m0/s1
InChIKeyDIWRUUNHARPDHS-WUFINQPMSA-N
MW573.71 g/mol
LogP5.48
Rot. Bonds6

About [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate

[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 24770146) has the molecular formula C30H37F2N3O4S and a molecular weight of 573.71 g/mol. Its IUPAC name is [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID24770146
Molecular FormulaC30H37F2N3O4S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Name[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2cccc(F)c2)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H37F2N3O4S/c31-23-7-3-6-22(20-23)27-10-5-11-28(35(27)40(37,38)26-9-4-8-24(32)21-26)30(14-15-30)39-29(36)34-18-12-25(13-19-34)33-16-1-2-17-33/h3-4,6-9,20-21,25,27-28H,1-2,5,10-19H2/t27-,28+/m0/s1
InChIKeyDIWRUUNHARPDHS-WUFINQPMSA-N
XLogP5.48
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 24770146) is [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2cccc(F)c2)CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is DIWRUUNHARPDHS-WUFINQPMSA-N. The full InChI is InChI=1S/C30H37F2N3O4S/c31-23-7-3-6-22(20-23)27-10-5-11-28(35(27)40(37,38)26-9-4-8-24(32)21-26)30(14-15-30)39-29(36)34-18-12-25(13-19-34)33-16-1-2-17-33/h3-4,6-9,20-21,25,27-28H,1-2,5,10-19H2/t27-,28+/m0/s1.
What are the key properties of [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
[1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-6-(3-fluorophenyl)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 24770146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).