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

C31H40ClFN4O4S — CID 58932381

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

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 58932381) has the molecular formula C31H40ClFN4O4S and a molecular weight of 619.20 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 58932381
• Molecular Formula: C31H40ClFN4O4S
• Molecular Weight: 619.20 g/mol
• Exact Mass: 618.24
• IUPAC Name: [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CC1(N2CCCCC2)CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cncc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
• InChI: InChI=1S/C31H40ClFN4O4S/c1-30(36-16-3-2-4-17-36)14-18-35(19-15-30)29(38)41-31(12-13-31)28-7-5-6-27(23-20-25(33)22-34-21-23)37(28)42(39,40)26-10-8-24(32)9-11-26/h8-11,20-22,27-28H,2-7,12-19H2,1H3/t27-,28+/m0/s1
• InChIKey: IALMMPVYTSBPIK-WUFINQPMSA-N
• XLogP: 6.17
• TPSA: 83.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.20
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate (CID 58932381) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate.

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

The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate is CC1(N2CCCCC2)CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cncc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.

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

The InChIKey is IALMMPVYTSBPIK-WUFINQPMSA-N. The full InChI is InChI=1S/C31H40ClFN4O4S/c1-30(36-16-3-2-4-17-36)14-18-35(19-15-30)29(38)41-31(12-13-31)28-7-5-6-27(23-20-25(33)22-34-21-23)37(28)42(39,40)26-10-8-24(32)9-11-26/h8-11,20-22,27-28H,2-7,12-19H2,1H3/t27-,28+/m0/s1.

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

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 619.20 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 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-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 58932381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).