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

C30H36F3N3O4S — CID 24770479

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

[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 24770479) has the molecular formula C30H36F3N3O4S and a molecular weight of 591.70 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 24770479
• Molecular Formula: C30H36F3N3O4S
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.24
• IUPAC Name: [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
• SMILES: O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C30H36F3N3O4S/c31-22-6-3-5-21(19-22)27-7-4-8-28(36(27)41(38,39)24-9-10-25(32)26(33)20-24)30(13-14-30)40-29(37)35-17-11-23(12-18-35)34-15-1-2-16-34/h3,5-6,9-10,19-20,23,27-28H,1-2,4,7-8,11-18H2/t27-,28+/m0/s1
• InChIKey: LOQHJBYYNOGMEC-WUFINQPMSA-N
• XLogP: 5.62
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 24770479) is [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCC(N2CCCC2)CC1.

What is the InChIKey of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

The InChIKey is LOQHJBYYNOGMEC-WUFINQPMSA-N. The full InChI is InChI=1S/C30H36F3N3O4S/c31-22-6-3-5-21(19-22)27-7-4-8-28(36(27)41(38,39)24-9-10-25(32)26(33)20-24)30(13-14-30)40-29(37)35-17-11-23(12-18-35)34-15-1-2-16-34/h3,5-6,9-10,19-20,23,27-28H,1-2,4,7-8,11-18H2/t27-,28+/m0/s1.

What are the key properties of [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?

[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 591.70 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 24770479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).