6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C30H31ClFN5O2 — CID 46870977

About 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 46870977) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 46870977
• Molecular Formula: C30H31ClFN5O2
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.22
• IUPAC Name: 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@H](Oc1ccc(F)cn1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClFN5O2/c1-20(39-29-9-7-25(32)18-35-29)26-12-15-37(19-27(26)22-3-5-24(31)6-4-22)30(38)23-10-13-36(14-11-23)28-8-2-21(16-33)17-34-28/h2-9,17-18,20,23,26-27H,10-15,19H2,1H3/t20-,26+,27+/m0/s1
• InChIKey: ITPYXJMKZDHXAM-MHBGZZOHSA-N
• XLogP: 5.46
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 46870977) is 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is C[C@H](Oc1ccc(F)cn1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is ITPYXJMKZDHXAM-MHBGZZOHSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-20(39-29-9-7-25(32)18-35-29)26-12-15-37(19-27(26)22-3-5-24(31)6-4-22)30(38)23-10-13-36(14-11-23)28-8-2-21(16-33)17-34-28/h2-9,17-18,20,23,26-27H,10-15,19H2,1H3/t20-,26+,27+/m0/s1.

What are the key properties of 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 548.06 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 46870977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).