[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate

C32H39ClF2N4O5S — CID 58850147

About [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 58850147) has the molecular formula C32H39ClF2N4O5S and a molecular weight of 665.20 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 58850147
• Molecular Formula: C32H39ClF2N4O5S
• Molecular Weight: 665.20 g/mol
• Exact Mass: 664.23
• IUPAC Name: [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: NC(=O)C1(N2CCCCC2)CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
• InChI: InChI=1S/C32H39ClF2N4O5S/c33-23-7-9-26(10-8-23)45(42,43)39-27(22-19-24(34)21-25(35)20-22)5-4-6-28(39)32(11-12-32)44-30(41)37-17-13-31(14-18-37,29(36)40)38-15-2-1-3-16-38/h7-10,19-21,27-28H,1-6,11-18H2,(H2,36,40)/t27-,28+/m0/s1
• InChIKey: BAKREWNXEVRFIC-WUFINQPMSA-N
• XLogP: 5.38
• TPSA: 113.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.20
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate (CID 58850147) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate is NC(=O)C1(N2CCCCC2)CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.

What is the InChIKey of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is BAKREWNXEVRFIC-WUFINQPMSA-N. The full InChI is InChI=1S/C32H39ClF2N4O5S/c33-23-7-9-26(10-8-23)45(42,43)39-27(22-19-24(34)21-25(35)20-22)5-4-6-28(39)32(11-12-32)44-30(41)37-17-13-31(14-18-37,29(36)40)38-15-2-1-3-16-38/h7-10,19-21,27-28H,1-6,11-18H2,(H2,36,40)/t27-,28+/m0/s1.

What are the key properties of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate?

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 665.20 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-carbamoyl-4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 58850147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).